230

The space group list project

A growing complete collection of a list of examples containing at least one crystal structure for all of the 230 space groups. This list is now also available as a synoptical poster!

With contributions by Barbara Mayer, Lois Johnson, Daniel Wyllie Lacerda Rodrigues, and Vladimir Vasiliev.

If you encounter any errors, please drop us a note, either as a comment or via eMail:

kohaerenz@gmail.com

You have the possibility to visualize the crystals structure of all these compounds in 3D not only with VESTA / Mercury but also online:

https://cds.dl.ac.uk/crystalworks/examples_230.html

So let’s begin!

#1

P1

Example – Gilmarite,  Cu₃(AsO₄)(OH)₃

Gilmarite, Cu₃(AsO₄)(OH)₃ a new mineral:, its description and crystal structure

Sarp H. , Cerny R.
European Journal of Mineralogy , 11 (1999) p.549-555

http://webmineral.com/data/Gilmarite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=07775.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Cu – blue
As – purple
O – red
OH – black
Cu-(OH)₃O₂ tetragonal pyramids
Cu-(OH)₃O₃ octahedra
AsO₄ tetrahedra

3D rotatable model of Gilmarite

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#2

P-1

Example – Chalcanthite CuSO₄ • 5(H₂O)

http://webmineral.com/data/Chalcanthite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=12343.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Cu – blue
S – yellow
O – red
H – white
CuO6 octahedra
SO4 tetrahedra

3D rotatable model of Chalcanthite

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 #3

P2

Example – Thomasclarkite-(Y)  (Na,Ce)(Y,REE)(HCO₃)(OH)₃·4H₂O

(REE = Rare Earth Element)

http://www.mindat.org/min-7336.html
http://www.handbookofmineralogy.org/pdfs/thomasclarkite-%28Y%29.pdf

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00244.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Na – yellow
Y – darkcyan
C- grey
O(H) – red
Water – blue

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#4

P2(1)

Example – Alloclasite, Co(1-x)Fe(x)AsS

http://www.mindat.org/min-134.html

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=05628.cif&down=cif

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#5

C2

One of the rather sparsely occupied space groups.

See also:
http://dx.doi.org/10.1107/S0108768101014331

Example
Dioxo-((S)-N-salicylidene-3- aminopyrrolidine)-vanadium(v) acetonitrile solvate

K. Nakajima, N. Tokida, M. Kojima, J. Fujita
Bull. Chem. Soc. Jpn. (1992), 65, 1725

CIF
http://1drv.ms/1me8v2v

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 #6

Pm

Example – Clinobarylite,   BaBe₂Si₂O₇

Crystal structure and microtwinning of a new mineral clinobarylite, BaBe2Si2O7

Rastsvetaeva R K, Chukanov N V
Doklady Akademii Nauk 388 (2003) 205-207
CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14391.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ba – green
Be – blue
Si – orange

BeO4 tetrahedra
SiO4 tetrahedra

3D rotatable model of Clinobarylite

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 #7

Pc

Example – Tashelgite, CaMgFe₂Al₉O₁₆(OH)

Crystal structure of complex natural aluminum magnesium calcium iron oxide

Rastsvetaeva R K, Aksenov S M, Verin I A
Crystallography Reports 55 (2010) 563-568

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14365.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Al – blue-grey
Mg – blue
Ca – green
Fe – orange
O – red

3D rotatable model of Tashelgite

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 #8

Cm

Gerstleyite – Na₂Sb₇AsS₁₃ • 2(H2O)

The crystal structure of gerstleyite Na2(Sb,As)8S13*2H2O

Nakai I , Appleman D E
Chemistry Letters , 1981 (1981) p.1327-1330

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14024.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Na – blue
As – green
Sb – orange
S – yellow
Water – grey

3D rotatable model of Gerstleyite

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#9

Cc

Example – Fe(Mo₂S₄)

Iron phyllo-tetrathiodimolybdate(III)

Etude structurale de combinaisons sulfurees et seleniees du molybdene. IV. Structures cristallines de CoMo2S4 et de FeMo2S4

Guillevic, J.; le Marouille, J.Y.; Grandjean, D.
Acta Crystallographica B (1974) 30, p111-p117

CIF
http://1drv.ms/1mGq0Zm

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Mo – green-blue
Fe – red-brown

3D rotatable model of Fe(Mo2S4)

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#10

P2/m

Example – Muthmannite, AuAgTe₂

http://webmineral.com/data/Muthmannite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=03675.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Au – orange
Ag – silver
Te – blue

3D rotatable model of Muthmannite

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#11

P2₁/m

Example – CaSb₂

Darstellung und Kristallstruktur von CaSb₂

Deller, K.; Eisenmann, B.
Zeitschrift fuer Anorganische und Allgemeine Chemie (DE) (1976) 425, p104-p108

CIF
http://1drv.ms/1kH61bT

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ca – blue-grey
Sb – orange

3D rotatable model of CaSb2

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#12

C2/m

Example – Augelite, Al₂(PO₄)(OH)₃

http://www.mindat.org/min-451.html

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00246.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Al – blue
P – orange
O – red

3D rotatable model of Augelite

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#13

P2/c

Example – Ferberite, FeWO₄

http://www.mindat.org/min-1476.html

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00300.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Fe – red-orange
W – grey
O – red

3D rotatable model of Ferberite

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#14

#P2₁/c

Example – B₈S₁₆

B₈S₁₆ – ein ‘anorganisches Porphin’

Krebs, B.; Huerter, H.U.
Angewandte Chemie (German Edition) (1980) 92, p479-p480

CIF
http://1drv.ms/1qpMkx2

3D rotatable model of B8S16

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#15

#C2/c

Example – Jadeite, Na(Al,Fe)Si₂O₆

http://webmineral.com/data/Jadeite.shtml#.U6SF8fl_t8E

CIF
http://1drv.ms/1jDJP2I

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4  – tetrahedra
AlO6 – distorted octahedra

3D rotatable model of Jadeite

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#16

P222

Example – K[Pt(L-AlaO)Cl₂]

Pottasium-L-alaninato-dichloridoplatinate(II)

S.Schiesser, P.Mayer, T.Carell, W.Beck
Z.Naturforsch.,B: Chem.Sci. (2012), 67, 849

http://www.znaturforsch.com/ab/v67b/0128-12.htm

CIF
http://1drv.ms/UITkYT

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of K[Pt(L-AlaO)Cl2]

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#17

P222₁

Example – Cs₂O(B₂O₃)₉

Structure of crystalline cesium enneaborate

Wright, A.C.; Sinclair, R.N.; Stone, C.E.; Knight, K.S.; Polyakova, I.G.; Vedishcheva, N.M.; Shakhmatkin, B.A.
Physics and Chemistry of Glasses (2003) 44, (3) p197-p202

CIF
http://1drv.ms/1pDSVAt

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Cs2O(B2O3)9

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#18

P2₁2₁2

Example – La₃InS₆

Structure cristalline du sulfure de lanthane et d’indium La3InS6

Carre, D.; Guittard, M.; Adolphe, C.
Acta Crystallographica B (1978) 34, p3499-p3501

CIF
http://1drv.ms/1jpeFfE

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr  2011, 44, 1272-1276.

3D rotatable model of La₃InS₆

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#19

P2₁2₁2₁

Example – NaAl₄

X-ray, NMR, and NQR investigations of the crystal structure and charge distribution of sodium tetrachloroaluminate, NaAlCl₄

Scheinert, W.; Weiss, A.
Zeitschrift fuer Naturforschung, Teil A. Physikalische Chemie, Kosmophysik 
(1976) 31, p1354-p1369

CIF
http://1drv.ms/1vgu47o

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of NaAlCl₄

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#20

C222₁

Example – K₂AgSb

Darstellung und Kristallstruktur von Na₂CuP, K₂AgAs, K₂AgSb und K₂AgBi

Savelsberg, G.; Schaefer, H.
Zeitschrift fuer Naturforschung, Teil B. (1977) 32, p745-p748

CIF
http://1drv.ms/1pM9slW

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

A framework of pottasium ions, in which Ag-Sb-Ag zick-zack chains are running along the c-direction.

3D rotatable model of K₂AgSb

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#21

C222

Example – Godlevskite, (Ni,Fe)₉S₈

Fleet, M.E.
Acta Crystallographica C43 (1987) 2255-2257

http://webmineral.com/data/Godlevskite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=11216.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

The cations are surrounded by tetrahedrally as well as square-pyramidally arranged sulfide anions.

3D rotatable model of Godlevskite

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#22

F222

Example – NaAg(NO₂)₂

The decoding of the crystal structure of sodium silver nitrite

Sanadze, V.V.; Gordadze, E.G.; Soboleva, L.V.
Soobshcheniya Akademii Nauk Gruzinskoi SSR (1983) 112, p281-p284

CIF
http://1drv.ms/1nLew8Z

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of NaAg(NO₂)₂

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#23

I222

Example – NaFe(III)S₂

Zur Kenntnis des Natriumthioferrates(III)

Boller, H.; Blaha, H.
Monatshefte fuer Chemie (1983) 114, p145-p154

CIF
http://1drv.ms/1h4Onnn

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Corner-sharing NaS4 tetrahedra and edge-sharing FeS4 tetrahedra.

3D rotatable model of NaFeS₂

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#24

I2₁2₁2₁

Example – (1R,2R)-1,2-Diaminocyclohexane (2R,3R)-2,3-butanediol

S.Hanessian, M.Simard, S.Roelens
J.Am.Chem.Soc. (1995), 117, 7630

CIF
http://1drv.ms/1sdlmGS

3D rotatable model of (1R,2R)-1,2-Diaminocyclohexane (2R,3R)-2,3-butanediol

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#25

Pmm2

Example – GaAs

Structural phase transitions in GaAs to 108 GPa

Weir, S.T.; Vohra, J.K.; Vanderborgh, C.A.; Ruoff, A.L.
Physical Review, Serie 3. B – Condensed Matter (1989) 39, p1280-p1285

CIF
http://1drv.ms/1mwPIot

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of GaAs

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#26

Pmc2₁

Example – Carbocernaite, (Ca,Na)(Sr,Ce,Ba)(CO₃)₂

Named in allusion to its composition, containing essential CARBOnate, CERium, and sodium (Latin = NAtrium)

The crystal structure of carbocernaite

Nicheng S , Zhesheng M , Zhizhong P
Kexue Tongbao (Chinese Science Bulletin), 27 (1982) p.76-80

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=17075.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Carbocernaite

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#27

Pcc2

Example – 2,5-Bis(5-bromo-2-thienyl)thiophene

The aromatic molecules are planar but consecutive molecules do not stack in a planar fashion.

Mamoun M. Bader
Acta Cryst. (2009). E65, o2119

CIF
http://journals.iucr.org/e/issues/2009/09/00/ng2619/ng2619sup1.cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of 2,5-Bis(5-bromo-2-thienyl)thiophene

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#28

Pma2

Example – Krennerite, (Au_1-xAg_x)Te2, x = 0 – 0.2

Krennerite was discovered in 1878 in Sacaramb, Romania, and first described by the Hungarian mineralogist Joseph Krenner (1839–1920).

http://webmineral.com/data/Krennerite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00124.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Krennerite

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#29

Pca2₁

Example – Cobaltite, CoAsS

From the German, Kobold, “underground spirit” or “goblin,” in allusion to the refusal of cobaltiferous ores to smelt properly, hence “bewitched.”

The crystal structures of ordered and disordered cobaltite, ordered, annealed after heating in a vacuum at 450 C°

Giese R.F. , Kerr P.F.
American Mineralogist , 50 (1965) p.1002-1014,

http://webmineral.com/data/Cobaltite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00206.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Cobaltite

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#30

Pnc2

Example – Terskite, Na₄Zr[H₄Si₆O₁₈]

Named for the southeastern shore of the Kola Peninsula, known since the time of the first Russian settlement as the Tersk coast.

Crystal structure of terskite Na₄Zr[H₄Si₆O₁₈]

Pudovkina Z V, Chernitsova N M
Doklady Akademii Nauk SSSR 316 (1991) 645-649

http://www.mindat.org/min-3915.html

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14451.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

ZrO6 octahedra
SiO4 tetrahedra

3D rotatable model of Terskite

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#31

Pmn2₁

Example – Enargite, Cu₃AsS₄

From the Greek έναργής for “distinct,” referring to its cleavage, which is perfect, in contrast to the chemically similar Tennantite, which, however, has no cleavage.

Strukturverfeinerung von Enargit, Cu₃AsS₄

Adiwidjaja G., Lohn J.
Acta Crystallographica B26 (1970) 1878-1879

http://www.mindat.org/min-1380.html

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10372.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuS4 tetrahedra
AsS4 tetrahedra

3D rotatable model of Enargite

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#32

Pba2

Example – Minyulite, KAl2(PO4)2(OH,F) • 4(H2O)

Named after its locality Minyulo Well in western Australia.

Minyulite: its atomic arrangement

Kampf A. R.
American Mineralogist 62 (1977) 256-262

http://webmineral.com/data/Minyulite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00626.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Pottasium ions surrounded by tetrahedral phosphate and octahedral AlO5F anions.

3D rotatable model of Minyulite

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#33

Pna21

Example – Wakabayashilite, [(As,Sb)6S9][As4S5]

Named for Yaichiro Wakabayashi (1874-1943), mineralogist for Mitsubishi Mining.

Wakabayashilite, [(As,Sb)6S9][As4S5]: crystal structure, pseudosymmetry, twinning, and revised chemical formula

Bonazzi P. , Lampronti G. I. , Bindi L. , Zandari S.
American Mineralogist , 90 (2005) p.1108-1114

http://webmineral.com/data/Wakabayashilite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=03823.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

 3D rotatable model of Wakabayashilite

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#34

Pnn2

Example – Li2TiTeO6

Li+/H+ exchange on Li2TiTeO6

Crosnier M, Delarue E, Choisnet J, Fourquet J
European Journal of Solid State and Inorganic Chemistry 39 (1992) 321-332
CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14620.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Edge- as well corner-connected Ti/TeO6 octahedra.

3D rotatable model of Li2TiTeO6

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#35

Cmm2

Example – KNbW2O9

Polar Hexagonal Tungsten Bronze-Type Oxides: KNbW2O9, RbNbW2O9, and KTaW2O9

H. Y. Chang, T. Sivakumar, K. M. Ok and P. Shiv Halasyamani
Inorg. Chem., 2008, 47 (19), pp 8511–8517

CIF

http://1drv.ms/1IDQo5H

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Distorted corner-connected W/NbO6 octahedra to built hexagonal channels, in which pottasium ions are located.

3D rotatable model of KNbW2O9

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#36

Cmc21

Example – Spertiniite, Cu(OH)2

It was named for mine geologist Francesco Spertini (born 1937), Chief Geologist, Jeffrey mine, Asbestos, Canada, who submitted the first sample.

Structure of copper(II) hydroxide, Cu(OH)2

Oswald H R, Reller A, Schmalle H W, Dubler E
Acta Crystallographica, Section C , 46 (1990) p.2279-2284

http://webmineral.com/data/Spertiniite.shtml

CIF
http://www.crystallography.net/9007849.cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Layers of distorted CuO6 octahedra, connected via H-bonds.

3D rotatable model of Spertiniite

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#37

Ccc2

Example – ZP-4 (KZnPO4 · 0.8 H2O)

This is a microporous structure consisting of a framework of alternating Zn and P tetrahedral with channels. K ions and H2O molecules occupy sites in the channels.

Synthesis and Characterization of ZP-4 (KZnPO4 · 0.8 H2O), a New Zincophosphate Microporous Material: Structure Solution from a 2.5 × 2.5 × 8 µm Single
Crystal Using a Third Generation Synchrotron X-ray Source

R.W. Broach, R.L. Bedard, and S.G. Song
Chem. Mater., 1999, 11 (8), pp 2076–2080

CIF

http://1drv.ms/1IDQw58

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of ZP-4

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#38

Amm2

Example – Shortite, Ca2Na2(CO3)3

Named for Maxwell Naylor Short (1889-1952), professor of mineralogy, University of Arizona.

Crystal structure of Ca2Na2(CO3)3

Dickens, B.; Hyman, A.; Brown, W.E.
Journal of Research of the National Bureau of Standards, Section A. Physics and Chemistry (1971) 75, p129-p135

http://www.webmineral.com/data/Shortite.shtml

CIF
http://1drv.ms/1kefEEc

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Shortite

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#39

Abm2

Example – 2,5-bis(4-Bromobenzylidene)cyclopentanone
Molecular and Crystal Structures of Novel Second-Order Nonlinear Optical Crystals: a,a’-Dibenzylidenecycloalkanones

J.Kawamata, K.Inoue, T.Inabe
Bull. Chem. Soc. Jpn. (1998), 71, 2777

CIF
http://1drv.ms/1hMiL0E

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of 2,5-bis(4-Bromobenzylidene)cyclopentanone

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#40

Ama2

Example – LiBH4 at 2.4 GPa

High-pressure polymorphism as a step towards destabilization of LiBH4

Y. Filinchuk, D. Chernyshov, A. Nevidomskyy, and V. Dmitriev
Angew. Chem. Int. Ed. Volume 47, Issue 3, pages 529–532

CIF

http://1drv.ms/1IDQBFW

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of LiBH4

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#41

Abc2

Example – Si2CN4

Silylated carbodiimides in molecular and extended structures

P. Kroll, R. Riedel, and R. Hoffmann
Phys. Rev. B, 60(5) (1999)

CIF

http://1drv.ms/1RfisSp

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Si2CN4

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#42

Fmm2

Example – CH2I2

Isostructural relations in dihalomethanes and disproportionation of bromoiodomethane

Marcin Podsiadloa and Andrzej Katrusiak
CrystEngComm, 2008, 10, 1436 – 1442

CIF

http://1drv.ms/1M66T9x

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of CH2I2

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#43

Fdd2

Example – Edenharterite, PbTlAs3S6

Named in 1992 for Andreas Edenharter (born 1933), Swiss crystal chemist.

Crystal structure of synthetic PbTlAs3S6

T. Balic-Zunic, P. Engel
Zeitschrift für Kristallographie 165 (1983) 261-269

http://webmineral.com/data/Edenharterite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=12430.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Edenharterite

---

#44

Imm2

Example – AgNO2

Die Kristallstruktur des Silbernitrits

J.A.A. Ketelaar
Zeitschrift für Kristallographie 95 (1936) 383-393

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=12063.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of AgNO2

---

#45

Iba2

Example – Banalsite, BaNa2Al4Si4O16

Named from a contraction of the component cation symbols: Ba, Na, Al, and Si. It belongs to the group of tectosilicates.

The crystal structure of stronalsite and a redetermination of the structure of banalsite.

Liferovich R P, Locock A J, Mitchell R H, Shpachenko A K
The Canadian Mineralogist 44 (2006) 533-546

http://webmineral.com/data/Banalsite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=06594.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BaO10 irregular polyhedra (green)
NaO5 pentagonal pyramids (yellow)
AlO4 tetrahedra (blue)
SiO4 tetrahedra (orange)

3D rotatable model of Banalsite

---

#46

Ima2

Example – Batisite, Na₂BaTi₂O₂[Si₄O₁₂]

Named in allusion to its chemical composition, containing Barium, Titanium, and Silicon.

Crystal structure of batisite

Nikitin A.V., Belov N.V.
Doklady Akademii Nauk SSSR 146 (1962) 1401-1403

http://webmineral.com/data/Batisite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14401.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BaO10 polyhedra (green)
NaO6/O7 polyhedra (purple)
TiO6 octahedra (blue)
SiO4 tetrahedra (yellow)

3D rotatable model of Batisite

---

#47

Pmmm

Example – Ta₄O

An X-ray investigation of the tantalum-oxygen system

Schoenberg, N.
Acta Chemica Scandinavica (1954) 8, p240-p245

CIF
http://1drv.ms/1kjOLim

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Ta₄O

---

#48

Pnnn

Example – (µ-Oxo)-bis(dichloro- bis(1-methylimidazole)-oxo-rhenium(v)

C.Pearson, A.L.Beauchamp
Acta Crystallogr.C (1994), 50, 42

CIF
http://1drv.ms/1kjQeoM

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of (µ-Oxo)-bis(dichloro- bis(1-methylimidazole)-oxo-rhenium(v)

---

#49

Pccm

Example – CsPr(MoO4)2

Crystal structure and thermal stability of cesium praseodymium molybdate, CsPr(MoO4)2

Klevtsova, R.F.; Vinokurov, V.A.; Klevtsov, P.V.
Kristallografiya (1972) 17, p284-p288

CIF
http://1drv.ms/1meo35U

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

PrO8 polyhedra (yellow)
MoO4 tetrahedra (purple)
Cesium (green)

3D rotatable model of CsPr(MoO4)2

---

#50

Pban

Example – Retzian, Mn2(Nd,Ce,La,Y)(OH)4(AsO4)

Named for Anders Jahan Retzius (1742-1821), Swedish naturalist.

Crystal chemistry of the basic manganese arsenate minerals 1. The crystal
structures of flinkite, Mn2Mn(OH)4(AsO4) and retzian, Mn2Y(OH)4(AsO4)

Moore P.B.
American Mineralogist 52 (1967) 1603-1613

http://webmineral.com/data/Retzian-(Nd).shtml

CIF
http://1drv.ms/1RfiIRl

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MnO6 octahedra (pink)
AsO4 tetrahedra (green)
Y/RE (blue)

3D rotatable model of Retzian

---

#51

Pmma

Example – BaThBr6

Studies on ABX6 compounds. II. The BaThBr6 structure type

Beck, H.P.;Kuehn, F.
Zeitschrift fuer Anorg. und Allgemeine Chemie 621 (1995) 1649-1654

CIF
http://1drv.ms/1RfiXMg

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BaBr6 trigonal prisms (green)
ThBr6 trigonal prisms (blue)
3D rotatable model of BaThBr6

---

#52

Pnna

Example – Stannous tungstate, SnWO4

Stannous tungstate: Properties, crystal structure and relationship to
ferroelectric SbTaO4 type compounds

Jeitschko W., Sleight A.W.
Acta Crystallographica B30 (1974) 2088-2094

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10518.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

WO6 octahedra (grey)
bent SnO2 units (blue)
3D rotatable model of SnWO₄

---

#53

Pmna

Example – FeNbTe2

New layered ternary niobium tellurides: synthesis, structure and
properties of NbMTe2 (M=Fe, Co)

Li J., Badding M., DiSalvo F.
Inorganic Chemistry 31 (1992) 1050-1054

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14854.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Fe (brown)
Te (blue)
Nb (green)

3D rotatable model of FeNbTe₂

---

#54

Pcca

Example – Silver chlorite, AgClO₂

Structures of lead chlorite, magnesium chlorite hexahydrate and silver chlorite

Okuda M, Ishihara M, Yamanaka M, Ohba S, Saito Y
Acta Crystallographica C46 (1990) 1755-1759

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=11349.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of AgClO₂

---

#55

Pbam

Example – Reinerite, Zn₃(AsO₃)₂

Named for Willy Reiner (1895-1965), Senior Chemist, Tsumeb Corporation, Tsumeb, Namibia, who analyzed this material.

Reinerite, Zn₃(AsO₃)₂: an arsenite with a novel type of Zn-tetrahedral double chain Ghose S,

Boving P, LaChapelle W A, Wan C
American Mineralogist 62 (1977) 1129-1134

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00665.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Reinerite

---

#56

Pccn

Example – Valentinite, Sb₂O₃

Named after the German alchemist, B. Valentinus (16th century).

The crystal structure of orthorhombic antimony trioxide, Sb₂O₃

Svensson C.
Acta Crystallographica B30 (1974) 458-461

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10500.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Valentinite

---

#57

Pbcm

Example – BaTiOF₄

Synthesis and crystal structure of BaTiOF₄

Crosnier M, Fourquet J
European Journal of Solid State and Inorganic Chemistry 29 (1992) 199-206

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14533.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TiO₂F₄ octahedra (blue)

3D rotatable model of BaTiOF₄

---

#58

Pnnm

Example – Cu(NH₃)₄(NO₃)₂

The crystal structure of copper(II) tetraammine nitrate

Morosin B.
Acta Crystallographica B32 (1976) 1237-1240

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10567.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Cu(NH₃)₄(NO₃)₂

---

#59

Pmmn

Example – Pasavaite, Pd₃Pb₂Te₂

Named for Jan Pasava, in recognition of his important contributions to the geochemistry of platinum-group elements in anoxic environments and related ore deposits.

Pasavaite, Pd₃Pb₂Te₂, a new platinum-group mineral species from the Noril’sk-Talnakh Ni-Cu Camp, Russia

Vymazalova A, Laufek F, Drabek M, Haloda J, Sidorinova T
The Canadian Mineralogist 47 (2009) 53-62

http://webmineral.com/data/Pasavaite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/result.php?mineral=Pasavaite

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Pb (black)
TePd3 corner-connected tetrahedra

3D rotatable model of Pd₃Pb₂Te₂

---

#60

Pbcn

Example – CuNb₂O₆

Lithium insertion characteristics of CuNb₂O₆

Sato, M, Hama, Y.
Journal of Solid State Chemistry (1995) 118, 193-198

CIF
http://1drv.ms/1Rfj76k

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Alternating layers of CuO6 edge-connected octahedra and corner-connected NbO6 octahedra.

3D rotatable model of CuNb₂O₆

---

#61

Pbca

Example – Hambergite, Be2BO3(OH,F)

Named for Axel Hamberg (1863-1933), Swedish mineralogist and geographer.

Fluorine-hydroxyl variation in hambergite: A crystal-structure study
Locality: Himalaya mine, California, USA

Burns P C, Novak M, Hawthorne F C
The Canadian Mineralogist 33 (1995) 1205-1213

http://webmineral.com/data/Hambergite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=05964.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BeO/F4 tetrahedra (blue)
BO3 trigonal planar units (pink)

3D rotatable model of Be2BO3(OH,F)

---

#62

Pnma

Example – Avogadrite, KBF₄

Named for Amedeo Avogadro (1776-1856), Professor of Physics at the University of Turin, Turin, Italy.

The crystal structure of KBF₄

Brunton G
Acta Crystallographica B25 (1969) 2161-2162

http://webmineral.com/data/Avogadrite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10351.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BF4 tetrahedra (blue)
Pottasium (purple)

3D rotatable model of Avogadrite

---

#63

Cmcm

Example – Ferruccite, NaBF₄

Named for Ferruccio Zambonini (1890 – 1932), an Italian mineralogist and geologist. Most of his time he worked on the geology and mineralogy of Mount Vesuvius.

Refinement of the structure of NaBF₄, Locality: synthetic

Brunton G
Acta Crystallographica, Section B , 24 (1968) p.1703-1704

http://webmineral.com/data/Ferruccite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10335.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BF4 tetrahedra (blue)
Sodium (gold)

3D rotatable model of Ferruccite

---

#64

Cmca

Example – Tuhualite, (Na,K)2 Fe2(II)Fe2(III)Si12O30 • H2O

Tuhualite crystal structure, Locality: Mayor (Tuhua) Island, New Zealand

Merlino S
Science , 166 (1969) p.1399-1401

http://webmineral.com/data/Tuhualite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=19044.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (orange)
Fe (red-brown)
Na (blue)

Position of H2O not determined in paper.

3D rotatable model of Tuhualite

---

#65

Cmmm

Example – MgVO3

Equilibres de phases dans les systemes vanadium-metal-oxygene. II. -Structure cristalline du compose MgVO3 obtenu sous faible pression

Cros, B.; Tourne, G.; Philippot, E.
Bulletin de la Societe Chimique de France (1975), p1583-p1586

CIF
http://1drv.ms/1p43w8H

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MgO4 tetrahedra (green)
VO4 tetrahedra (blue)

3D rotatable model of MgVO3

---

#66

Cccm

Example – Cordierite, Mg₂Al₄Si₅O₁₈

From the French mining engineer and geologist P. L. A. Cordier (1777-1861).

The polymorphism of cordierite I: The crystal structure of low cordierite

Gibbs G V
American Mineralogist, 51 (1966) p.1068-1087

http://webmineral.com/data/Cordierite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00218.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (orange)
AlO4 tetrahedra (blue)
Mg/Fe green/brown
H2O/Li/Na/K in the centres of the channels running along the c axis

3D rotatable model of Cordierite

---

#67

Cccm

Example – Johachidolite, CaAl[B₃O₇]

Named for the locality, Johachido district, Noth Korea

Johachidolite, CaAl[B3O7], a mineralogical and structural peculiarity, Locality: Mogok district, Myanmar

Kadiyski M , Armbruster T , Gunther D , Reusser E , Peretti A
European Journal of Mineralogy , 20 (2008) p.965-973

http://webmineral.com/data/Johachidolite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=08009.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AlO6 octahedra (blue)
BO4 tetrahedra (pink)
Ca (green)

3D rotatable model of Johachidolite

---

#68

Ccca

Example – Magnesiocarpholite, MgAl₂Si₂O₆(OH)₄

The carpholite group includes ferrocarpholite, magnesiocarpholite, vanadiocarpholite, and potassiccarpholite. The name derives from Greek karfos for “straw” and lithos for “stone” due to its crystal habit.

The crystal structure of a Mg-rich carpholite
Locality: southeast Sfinari, West Crete

Viswanathan K
American Mineralogist 66 (1981) 1080-1085

http://webmineral.com/data/Magnesiocarpholite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00905.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AlO6 octahedra (blue)
MgO6 octahedra (green)
SiO4 tetrahedra (orange)

3D rotatable model of Magnesiocarpholite

---

#69

Fmmm

Example – Lanthanum nickel oxide, La₂NiO_4.15

XANES study on Ruddlesden-Popper phase, La⁺¹NiO_2n+1 (n= 1, 2 and infinity)

Park J.-C., Kim, D.-K., Byeon, S.-H., Kim, D.
Journal of Synchrotron Radiation (2001) 8, 704-706

CIF
http://1drv.ms/1rzD0F8

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NiO6 octahedra (silver)
La (green)

3D rotatable model of Lanthanum nickel oxide

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#70

Fddd

Example – Thenardite, Na₂SO₄

Named after the French chemist, Louis Jacques Thenard (1777-1826).

Anhydrous sulphates. I: Refinement of the crystal structure of celestite, with an appendix on the structure of thenardite

Hawthorne F C , Ferguson R B
The Canadian Mineralogist , 13 (1975) p.181-187

http://webmineral.com/data/Thenardite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=05607.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SO4 tetrahedra (yellow)
Na (green)

3D rotatable model of Thenardite

---

#71

Immm

Example – VNi₂

The crystal structures of VNi₂, VPd₂, VPt₂, and related AB₂ phases

Giessen, B.C.; Grant, N.J.
Journal of the Less-Common Metals (1965) 8, 114-119

CIF
http://1drv.ms/1rzY66d

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ni (silver)
V (blue)

3D rotatable model of VNi₂

---

#72

Ibam

Example – Leningradite, PbCu₃(VO₄)₂Cl₂

The crystal structure of Leningradite, PbCu₃(VO₄)₂Cl₂, Locality: Great fissure Tolbachik eruption, Kamchatka Peninsula, Russia

Siidra O I , Krivovichev S V , Armbruster T , Filatov S K , Pekov I V
The Canadian Mineralogist , 45 (2007) p.445-449

http://webmineral.com/data/Leningradite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=06644.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

PbO4 distorted tatrahedra (grey)
CuO4 square planar units (blue)
VO4 tetrahedra (orange)
Cl (green)

3D rotatable model of Leningradite

---

#73

Ibca

Example – Chesnokovite, Na₂[SiO₂(OH)₂] • 8 H₂O

Named for B.V. Chesnokov (1928-2005), an outstanding mineralogist.

Chesnokovite, Na₂[SiO₂(OH)₂] • 8 H₂O, the first natural sodium orthosilicate from the Lovozero alkaline pluton, Kola Peninsula: Description and crystal structure, of a new mineral species, Locality: Mt. Kedykverpakhk, Lovozero alkaline pluton, Kola Peninsula, Russia

Pekova I V , Chukanov N V , Zadov A E , Zubkova N V , Pushcharovsky D Yu
Geology of Ore Deposits , 49 (2007) p.727-738

http://webmineral.com/data/Chesnokovite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=14805.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (orange)
NaO6 slightly distorted octahedra (green)

3D rotatable model of Chesnokovite

---

#74

Imma

Example – Weberite, Na₂MgAlF₇

Named for Theobald C. F. Weber (1823-1886), one of the founders of the cryolite industry in Denmark.

Re-examination of the crystal structure of weberite, Locality: Ivigtut, Greenland

Giuseppetti G , Tadini C ,
Tschermaks Mineralogische und Petrographische Mitteilungen, 25 (1978)

http://webmineral.com/data/Weberite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=19501.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AlF6 octahedra (blue)
MgF6 octahedra (orange)
Na (yellow)

3D rotatable model of Weberite

---

#75

P4

Example – Tetragonal Sodium Tungsten Bronze, Na_0.1WO₃

X-ray and electron diffraction study of the tetragonal sodium tungsten bronze, Na_0.1WO₃, with distorted perovskite structure

Triantafyllou, S.T.;Christidis, P.C.;Lioutas, C.B.
Journal of Solid State Chemistry (1997) 133, 479-485

CIF
http://1drv.ms/Ujd44A

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

WO6 octahedra (grey)
Na partially occupied position (white/yellow)

3D rotatable model of Tetragonal Sodium Tungsten Bronze

---

#76

P4₁

Example – Percleveite, (Ce,La,Nd)₂Si₂O₇

Named for Per Theodor Cleve (1840-1905), discoverer of Holmium (Ho) and Thulium (Tm).

Percleveite-(Ce) – A new Lanthanide Disilicate Mineral from Bastnas, Skinnskatteberg, Sweden

Holtstam D , Norrestam R , Andersson U B
European Journal of Mineralogy , 15 (2003) p.725-731

http://webmineral.com/data/Percleveite-(Ce).shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=07756.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (orange)
La/Ho (green/blue)

3D rotatable model of Percleveite

---

#77

P4₂

Example – Pinnoite, MgB₂O₄ • 3 H₂O

Named for chief councilor of Mines, Pinno, of Halle, Germany.

A note on the structure of pinnoite

Krogh-Moe J.
Acta Crystallographica, 23 (1967) p.500-501

http://webmineral.com/data/Pinnoite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10296.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BO4 tetrahedra (pink)
MgO4 octahedra (green)

3D rotatable model of Pinnoite

---

#78

P4₃

Example – Sr₂As₂O₇

The P4₃ enantiomorph of Sr₂As₂O₇

A. Mbarek and F. Edhokkar
Acta Crystallogr. E 2013; 69(Pt 12): i84

CIF
http://1drv.ms/1dGMYC7

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.
AsO4 tetrahedra (green)
Sr (purple)

3D rotatable model of Sr₂As₂O₇

---

#79

I4

Example – WOBr₄

Wolframtetrabromidoxid, WOBr₄

Mueller, U.
Acta Crystallographica, Section C (1984) 40, p915-p917

CIF
http://1drv.ms/1il9kp8

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.
WO2Br4 octahedra (grey)

3D rotatable model of WOBr₄

---

#80

I4₁

Example – beta-NbO₂

Zur Darstellung und Kristallstruktur von beta-NbO₂

Schweizer, H.J.; Gruehn, R.
Zeitschrift fuer Naturforschung, Teil B. (1982) 37, p1361-p1368

CIF
http://1drv.ms/1l4CNbo

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NbO6 octahedra (green)

3D rotatable model of beta-NbO₂

---

#81

P-4

Example – ZrP₂S₆

Synthesis and crystal structure of ZrP₂S₆ and ZrP₂S₇

Lott, D.R.; Fincher, T.; LeBret, G.C.; Cleary, D.A.
Journal of Solid State Chemistry (1999) 143, p239-p245

CIF
http://1drv.ms/1ilkCd0

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

ZrS8 units (blue)
P (orange)
S (yellow)

3D rotatable model of ZrP₂S₆

---

#82

I-4

Example – InPS₄

The structural chemistry of indium phosphorous chalkogenides

Diehl, R.; Carpentier, C.D.
Acta Crystallographica B (24,1968-38,1982) (1978) 34, p1097-p1105

CIF
http://1drv.ms/1illFJX

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

InS4 (blue)
PS4 (orange)

3D rotatable model of InPS₄

---

#83

P4/m

Example – BaLa₄Cu₅O_13.4

The oxygen defect perovskite BaLa₄Cu₅O_13.4, a metallic conductor.

Michel, C.; Er-Rakho, L.; Raveau, B.
Materials Research Bulletin (1985) 20, 667-671

CIF
http://1drv.ms/1sW5XOp

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuO6 octahedra (blue)
La (dark green)
Ba (light green)

3D rotatable model of BaLa₄Cu₅O_13.4

---

#84

P4₂/m

Example – Strontium iron molybdenum oxide, Sr₂Fe_0.97Mo_0.94O_5.81

Structural and magnetic properties of double perovskites AA’FeMoO₆ (AA’ = Ba2, BaSr, Sr2, Ca).

Ritter, C.;Ibarra, M.R.;Morellon, L.;Blasco, J.;Garcia, J.;de Teresa, J.M.
Journal of Physics: Condensed Matter (2000) 12, 8295-8308

CIF
http://1drv.ms/1sWrhmV

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

FeO6 octahedra (brown)
MoO6 octahedra (pale rosy)

3D rotatable model of Sr₂Fe_0.97Mo_0.94O_5.81

---

#85

P4/n

Example – [PCl₄]⁺[SbF₆]^–

Structure of tetrachlorophosphonium hexafluoroantimonate

Preut, H.; Lennhoff, D.; Minkwitz, R.
Acta Crystallographica, Section C (1992) 48, p1648-p1650

CIF
http://1drv.ms/1z759GZ

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

PCl4 isolated tetrahedra (orange)
SbF6 isolated octahedra (blue)
F (green)
Cl (purple)

3D rotatable model of [PCl₄]⁺[SbF₆]^–

---

#86

P4₂/n

Example – NaSb(OH)₆

Refinement of the crystal structure of sodium hexahydroxoantimonate(V), NaSb(OH)₆

Asai, T.
Bull. Chem. Soc. Japan (1975) 48, p2677-p2679

CIF
http://1drv.ms/1mRicEm

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NaO6 octahedra (yellow)
SbO6 octahedra (purple)

3D rotatable model of NaSb(OH)₆

---

#87

I4/m

Example – Sr₂NiWO₆

Die Kristallstruktur von Perowskiten ANi(II)M(VI)O₆. II. Das Sr₂NiWO₆

Koehl, P.
Zeitschrift fuer Anorganische und Allgemeine Chemie (1973) 401, p121-p131

CIF
http://1drv.ms/1sXoE4c

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NiO6 octahedra (blue)
WO6 octahedra (grey)

3D rotatable model of Sr₂NiWO₆

---

#88

I4₁/a

Example – NaAlH₄

Sodium tetrahydridoaluminate

Dougherty, D.; Herley, P.J.; Lauher, J.W.
Acta Crystallographica B (1979) 35, p1454-p1456

CIF
http://1drv.ms/1mRvCjx

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AlH4 tetrahedra (blue)

3D rotatable model of NaAlH₄

---

#89

P422

This is one of the most interesting entries in this list, because it is one of the rarest occupied space groups at all. See also the paper by Urusov and Nadezhina about the frequency distribution of space groups in inorganic crystal chemistry:

http://link.springer.com/article/10.1007/s10947-009-0186-9

Currently, the ICSD contains only 2 entries for this space group, namely:

ICSD-74350, (Sr,La)Zn_0.5Mn_0.5O₄

Structural study on new ordered potassium-nickel fluoride-type oxides, strontium lanthanum magnesium manganese oxide and strontium lanthanum zinc manganese oxide

Byeon, S.H.; Kim, I.-S.; Itoh, M.; Nakamura, T.
Materials Research Bulletin (1993) 28, p597-p603

and

ICSD-94777, (Sr_1.5,La_0.5)(Cu_0.5,Ti_0.5)O_3.78

Structure and magnetic properties of oxygen pressure induced Sr_1.5La_0.5Cu_0.5Ti_0.5O_4-d (0.0 <= d <= 0.25)

Byeon, S.H.; Chung, H.
Chemistry of Materials (2002) 14, p556-p561

Interestingly, both datasets were published by the same first author. And, interestingly, both structures were clearly wrongly assigned. A symmetry check of the given coordinate sets revealed that both structures exhibit P4/mmm symmetry.

So, it seems to be the case that there is indeed no single inorganic crystal and no mineral on the earth, which crystallizes in the space group P422.

What about the CCDC, the (metal-)organic world of crystals?

A search retrieves 9 hits. For 6 of them, no coordinates are available. From the three sets with coordinates, two were corrected by the CCDC staff members to be not P422 but P4₁2₁2 instead.

Accordingly, one compound is left and with good chance it is the only crystal of the world, belonging to the space group P422:

tetrakis(µ2-acetato)-tetrakis(µ2- ferrocenecarboxylato)-tetra-platinum toluene solvate
[Pt₄(µ-OCOCH₃)₄(µ-OCOC₅H₄FeCp)₄]

Interaction of Ferrocene Moieties Across a Square Pt₄ Unit: Synthesis, Characterization, and Electrochemical Properties of Carboxylate-Bridged Bimetallic Pt₄Fe_n (n = 2,3, and 4) Complexes

S.Tanaka, K.Mashima
Inorg.Chem. (2011), 50, 11384

CIF
http://1drv.ms/1qioQer

3D rotatable model of [Pt₄(µ-OCOCH₃)₄(µ-OCOC₅H₄FeCp)₄]

---

#90

P42₁2

Example – Ba(VO)Cu₄(PO₄)₄

Cu₄O₁₂-Baugruppen aus planaren CuO₄-Polygonen im Barium-Vanadyl-Oxocuprat(II)-phosphat
Ba(VO)Cu₄(PO₄)₄

Mueller Buschbaum, H.; Meyer, S.
Zeitschrift fuer Anorganische und Allgemeine Chemie (1997) 623, p1693-p1698

CIF
http://1drv.ms/1i3YEAT

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BaO8 distorted cubes (green)
CuO4 square planar units (blue)
VO5 square pyramidal units (pink)
PO4 tetrahedra (orange)

3D rotatable model of Ba(VO)Cu₄(PO₄)₄

---

#91

P4₁22

Example – Mg₂TiO₄

Structure refinements of Mg₂TiO₄, MgTiO₃ and MgTi₂O₅ by time-of-flight neutron powder diffraction

Wechsler, B.A.; von Dreele, R.B.
Acta Crystallographica, Section B (1989) 45, p542-p549

CIF
http://1drv.ms/1n3CwCl

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Mg/TiO4 tetrahedra (green)
Ti/MgO4 octahedra (blue)

3D rotatable model of Mg₂TiO₄

---

#92

P4₁2₁2

Example – Cristobalite, SiO2

The pressure behavior of alpha-cristobalite, P = room pressure

Downs R T , Palmer D C
American Mineralogist , 79 (1994) p.9-14

http://webmineral.com/data/Cristobalite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=01653.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (yellow)

3D rotatable model of Cristobalite

---

#93

P4₂22

This is also an interesting entry because space group #93 is as rarely occupied as space group #89 (P422).

In the paper of Urusov and Nadezhina it is mentioned that according to an investigation of Baur and Kassner in the year 1992 inorganic representatives of this space group are even absent.

Indeed, the ICSD retrieves 0 hits for this space group!

However, there are 6 hits in the CCDC, and for 4 of them also coordinate sets are given.

Example – Tetraphenylarsonium tetrakis(dimethyldithiophosphinato-S,S’)-cerium

Crystal and molecular structures of [AsPh₄][Ln(S₂PMe₂)₄] (Ln = Ce or Tm) and their comparison with results obtained from paramagnetic nuclear magnetic resonance data in solution

St.Spiliadis, A.A. Pinkerton, D. Schwarzenbach
J. Chem. Soc., Dalton Trans., 1982, 1809-1813

CIF
http://1drv.ms/1o8NZRa

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

C (black)
As (purple)
P (orange)
S (yellow)
Ce (lime)

3D rotatable model of [AsPh₄][Ln(S₂PMe₂)₄]

---

#94

P4₂2₁2

Example – Zn₂(L) • 4 H₂O, L = 4,4‘-bipyridine-2,6,2‘,6‘-tetracarboxylic acid

A Porous Framework Polymer Based on a Zinc(II) 4,4‘-Bipyridine-2,6,2‘,6‘-tetracarboxylate: Synthesis, Structure, and “Zeolite-Like” Behaviors

X. Lin, A.J. Blake, C. Wilson, X. Zhong Sun, N.R. Champness, M.W. George, P. Hubberstey, R. Mokaya, and M. Schröder
J. Am. Chem. Soc., 2006, 128 (33), pp 10745–10753

CIF
http://pubs.acs.org/doi/suppl/10.1021/ja060946uja060946usi20060215_033141.cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Zn₂(L) • 4 H₂O

---

#95

P4₃22

Example – Na₂S • 9 H₂O

Die Struktur von Na₂S • 9 H₂O und Na₂Se • 9 H₂O

Bedlivy, D.; Preisinger, A.
Zeitschrift fuer Kristallographie (1965) 121, 114-130

CIF
http://1drv.ms/1JIC5Oy

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NaO6 (distorted) octahedra (green)
S (yellow)

3D rotatable model of Na₂S • 9 H₂O

---

#96

P4₃2₁2

Example – Li(AlSi₂O₆)

Framework distortion by large ions in MAlSi₂O₆ aluminosilicates with keatite structure

Baumgartner, B.; Mueller, G.
European Journal of Mineralogy (1990) 2, 155-162

CIF
http://1drv.ms/1H3n6I5

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Al/SiO4 tetrahedra (orange)
Li (blue)

3D rotatable model of Li(AlSi₂O₆)

---

#97

I422

Example – Ekanite, ThCa₂Si₈O₂₀

Named for F.L.D. Ekanayake, of Colombo, Sri Lanka, who discovered the mineral.

A mineralogical study and crystal-structure determination of nonmetamict ekanite, ThCa₂Si₈O₂₀

Szymanski J T, Owens D R, Roberts A C, Ansell H G, Chao G Y
The Canadian Mineralogist 20 (1982) 65-75

http://webmineral.com/data/Ekanite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=05678.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (yellow)
ThO8 polyhedra (green)
CaO8 polyhedra (blue)

3D rotatable model of Ekanite

---

#98

I4₁22

Example – CPF-1

A chiral tetragonal magnesium-carboxylate framework with nanotubular channels

Q. Lin, T. Wu, S.-T. Zheng, X. Bu and P. Feng
Chem. Commun., 2011, 47, 11852-11854

CIF
http://1drv.ms/1LRPhB2

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of CPF-1

---

#99

P4mm

Example – BaTiO₃

Refinement of the structure of BaTiO₃ and other ferroelectrics.

Megaw, H.D.
Acta Crystallographica (1962) 15, 972-973

CIF
http://1drv.ms/1CVkYRY

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TiO6 octahedra (blue)

3D rotatable model of BaTiO₃

---

#100

P4bm

Example – Na_0.5Bi_0.5TiO₃

Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na_0.5Bi_0.5TiO₃

Jones, G.O.; Thomas, P.A.
Acta Cryst. B (2002) 58, 168-178

CIF
http://1drv.ms/1CVl4sG

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TiO6 octahedra (blue)
Na/Bi (yellow/green)

3D rotatable model of Na_0.5Bi_0.5TiO₃

---

#101

P4₂cm

Example – [(CH₃)₄N][Cu₂(NCS)₃]

[Me₄N][Cu₂(NCS)₃]  – a compound having a framework structure with large channels

Dilshad, R.; Boller, H.; Klepp, K.O.
Solid State Sciences (2005) 7, p1230-p1235

CIF
http://1drv.ms/1uILqt6

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

either CuS3N or CuS2N2 tetrahedra (blue)

3D rotatable model of [Me₄N][Cu₂(NCS)₃]

---

#102

P4₂nm

Example – S₄N₂

The X-ray crystal structure and molecular structure of tetrasulphur dinitride

Chivers, T.; Codding, P.W.; Oakley, R.T.
Journal of the Chemical Society. Chemical Communications (1981), p584-p585

CIF
http://1drv.ms/1pqgGOd

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of S₄N₂

---

#103

P4cc

Example – VSe₂O₆

Cristallochimie du selenium(+IV). I. VSe₂O₆, une structure a trois chaines paralleles ((VO₅)_n)(6n) independantes pontees par des groupements (Se₂O)(6⁺)

Meunier, G.; Bertaud, M.; Galy, J.
Acta Cryst. B (1974) 30, p2834-p2839

CIF
http://1drv.ms/1oUClOW

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

VO6 octahedra (blue)
SeO3 pyramids (green)

3D rotatable model of VSe₂O₆

---

#104

P4nc

Example – HgTlBa₂CuO_x

Crystal structure of HgTlBa₂CuO_x studied by high-resolution electron microscopy

Oku, T.; Nakajima, S.
Journal of Materials Research (1998) 13, 1136-1140

CIF

http://1drv.ms/1CVhBu7

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Hg (pink)
Tl (orange)
Ba (green)
Cu (blue)
O (red)

3D rotatable model of HgTlBa₂CuO_x

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#105

P4₂mc

Example – BaGe₂P₂

Zintlphasen mit binaeren Anionen: Zur Kenntnis von BaGe₂P₂ und BaGe₂As₂

Eisenmann, B.; Schaefer, H.
Zeitschrift fuer Naturforschung, Teil B. (1981) 36, p415-p419

CIF
http://1drv.ms/1uS7Jga

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ba (green)
P (orange)
Ge (blue)

3D rotatable model of BaGe₂P₂

---

#106

P4₂bc

Example – NaZn(OH)₃

Kristallstruktur und Konstitution von Natrium-trihydroxozinkat NaZn(OH)3 bei 190 K

von Schnering, H.G.; Nesper, R.; Stoilova, D.
Zeitschrift fuer Anorganische und Allgemeine Chemie (DE) (1986) 536, p137-p146

CIF
http://1drv.ms/1pyNjco

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NaO5 square pyramids (yellow)
ZnO4 tetrahedra (grey)

3D rotatable model of NaZn(OH)₃

---

#107

I4mm

Example – Sm₂Cu₄Sn₅

Crystal structure of Sm₂Cu₄Sn₅

Skolozdra, R.V.; Komarovskaya, L.P.; Terletskaya, E.E.; Aksel’rud, L.G.
Kristallografiya (1991) 36, 492-493

CIF
http://1drv.ms/1CVlgYR

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Cu (blue)
Sm (pink)
Sn (grey-rosy)

3D rotatable model of Sm₂Cu₄Sn₅

---

#108

I4cm

Example – Rb₅Nb₃OF₁₈

Structure and some properties of Rb₅Nb₃OF₁₈ crystals

Agulyanskii, A.I.;Zavodnik, V.E.;Kuznetsov, V.Ya.;Sidorov, N.V.;Stefanovich, S.Yu.;Tsikaeva, D.V.;Kalinnikov, V.T.
Zvestiya Akademii Nauk SSSR, Neorganicheskie Materialy (1991) 27, 1055-1060

CIF
http://1drv.ms/1CVlkYN

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Nb (pink)
Rb (blue)
F (green)
O (red)

3D rotatable model of Rb₅Nb₃OF₁₈

---

#109

I4₁md

Example – NbP

Crystal structure, electrical transport, and magnetic properties of niobium monophosphide

Xu, J.; Greenblatt, M.; Emge, T.; Hoehn, P.; Hughbanks, T.; Tian, Y.
Inorganic Chemistry (1996) 35, p845-p849

CIF
http://1drv.ms/1pspZLJ

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NbP6 trigonal prisms (green)

3D rotatable model of NbP

---

#110

I4₁cd

Example – Be(BH₄)₂

Crystal structure of beryllium borohydride

Marynick, D.S.; Lipscomb, W.N.
Inorganic Chemistry (1972) 11, p820-p823

CIF
http://1drv.ms/1liM28g

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Be (green)
B (pink)
H (white)

3D rotatable model of Be(BH₄)₂

---

#111

P-42m

Example – Cu₂(WS₄)

A New Layered Ternary Sulfide: Formation of Cu₂WS₄ by Reaction of WS₄^2- and Cu⁺ Ions

Pruss, E.A.; Snyder, B.S.; Stacy, A.M.
Angewandte Chemie Int. Ed. (1993) 32, (2) p256-p257

CIF
http://1drv.ms/1liMDqF

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuS4 tetrahedra (blue)
WS4 tetrahedra (red)

3D rotatable model of Cu₂WS₄

---

#112

P-42c

Example – CuFeSe₂

The crystal structure of copper iron selenide, CuFeSe₂

Delgado, J.M.; Diaz de Delgado, G.; Quintero, M.; Woolley, J.C.
Materials Research Bulletin (1992) 27, p367-p373

CIF
http://1drv.ms/1nwOzZk

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuSe4 tetrahedra (blue)
FeSe4 tetrahedra (brown)

3D rotatable model of CuFeSe₂

---

#113

P-42₁m

Example – (NF₄)(BF₄)

Crystal structure of tetrafluoroammonium salts

Christe, K.O.; Lind, M.D.; Thorup, N.; Russell, D.R.; Fawcett, J.; Bau, R.
Inorganic Chemistry (1988) 27, p2450-p2454

CIF
http://1drv.ms/1nwPOYv

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NF4 tetrahedra (blue)
BF4 trigonal pyramids (pink)

3D rotatable model of (NF₄)(BF₄)

---

#114

P-42₁c

Example – Na₃(PS₄)

Synthesis, structure determination and ionic conductivity of sodium tetrathiophosphate

Jansen, M.; Henseler, U.
Journal of Solid State Chemistry (1992) 99, p110-p119

CIF
http://1drv.ms/1nwQRHG

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

PS4 tetrahedra (orange)
Na (green)

3D rotatable model of Na₃(PS₄)

---

#115

P-4m2

Example – Hf₂CuSb₃

Crystal structure of Zr₂CuSb₃ and related compounds

Koblyuk, N.D.; Melnyk, G.A.; Romaka, L.P.; Bodak, O.I.; Fruchart, D.
Journal of Alloys and Compounds (2001) 317, p284-p286

CIF
http://1drv.ms/1lj6BBC

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuSb4 square planer units (blue)
SbHf4 square pyramids (purple)

3D rotatable model of Hf₂CuSb₃

---

#116

P-4c2

Example – K(NbF₆)

Die Kristallstruktur des Kaliumhexafluoroniobats und des Kaliumhexafluorotantalats

Bode, H.; von Boehren, H.
Acta Crystallographica (1958) 11, p80-p82

CIF
http://1drv.ms/1nxdg81

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NbF6 hexahedra (blue)
K (purple)

3D rotatable model of K(NbF₆)

---

#117

P-4b2

Example – Pb₃O₄

The crystal structure of Pb₃O₄

Gross, S.T.
Journal of the American Chemical Society (1943) 65, p1107-p1110

CIF
http://1drv.ms/1lj86zH

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

PbO6 octahedra (black)
PbO3 trigonal pyramids (red)

3D rotatable model of Pb₃O₄

---

#118

P-4n2

Example – Fe(NH₃)₆AgSbS₄

Metal hexaammine as a bulky cation: structural and property studies of (M(NH₃)₆)Cu₈Sb₃S₁₃ (M = Mn, Fe, Ni) and (Fe(NH₃)₆)AgES₄ (E =As, Sb)

Schimek, G.L.; Kolis, J.W.; Long, G.-J.
Chemistry of Materials (1997) 9, p2776-p2785

CIF
http://1drv.ms/1nxf0y6

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

FeN6 octahedra (brown)
SbS4 tetrahedra (purple)

3D rotatable model of Fe(NH₃)₆AgSbS₄

---

#119

I-4m2

Example – KMnTe₂

Synthesis and structures of new layered ternary manganese tellurides: AMnTe₂ (A = K, Rb, Cs), Na₃Mn₄Te₆ and NaMn_1.56Te₂

Kim, J.-Y.; Wang, C.-C.; Hughbanks, T.
Inorganic Chemistry (1999) 38, p235-p242

CIF
http://1drv.ms/1ljcn67

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MnTe4 tetrahedra (turquoise)
K (purple)

3D rotatable model of KMnTe₂

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#120

I-4c2

Example – Be(SO₄)(H₂O)₄

The synergetic effect in beryllium sulfate tetrahydrate – an experimental electron-density study

Kellersohn, T.; Delaplane, R.G.; Olovsson, I.
Acta Cryst. B (1994) 50, p316-p326

CIF
http://1drv.ms/1nxj15o

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BeO4 tetrahedra (green)
SO4 tetrahedra (yellow)

3D rotatable model of Be(SO₄)(H₂O)₄

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#121

I-42m

Example – Jasmundite, Ca₂₂(SiO₄)₈O₄S₂

Named for Karl Jasmund, retired Director of the Mineralogical-Petrographic Institute, University of Cologne, Germany

The structure of Jasmundite, Ca₂₂(SiO₄)₈O₄S₂

Dent Glasser L S, Lee C K
Acta Cryst. B37 (1981) 803-806

http://www.webmineral.com/data/Jasmundite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10913.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ca (blue) – involved in three different coordination polyhedra (cube, octahedron, and distorted square pyramid)
SiO4 tetrahedra (orange)
O (red)
S (yellow)

3D rotatable model of Jasmundite

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#122

I-42d

Example – Dideuterium oxide – Ice XII, D2O

The structure of a new phase of ice

Lobban, C.; Finney, J.L.; Kuhs, W.F.
Nature (1998) 391, 268-270

CIF
http://1drv.ms/1IDS9j9

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

OD4 tetrahedra (red)
D (partially occupied) (cyan/white)

3D rotatable model of Ice XII

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#123

P4/mmm

Example – Macedonite, PbTiO₃ (@ T = 550 °C)

Named for the locality.

Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3

Glazer A M, Mabud S A
Acta Cryst B34 (1978) 1065-1070

http://webmineral.com/data/Macedonite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10779.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TiO6 octahedra (blue)
Pb (black)

3D rotatable model of PbTiO₃

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#124

P4/mcc

Example – TaTe₄

The determination of the commensurately modulated structure of tantalum tetratelluride

Bronsema, K.D.; van Smaalen, S.; de Boer, J.L.; Wiegers, G.A.; Jellinek, F.; Mahy, J.
Acta Cryst B (1987) 43, p305-p313

CIF
http://1drv.ms/1o0A8RP

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TaTe8 polyhedra (blue)

3D rotatable model of TaTe₄

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#125

P4/nbm

Example – Sodium calcium cyclo-tetraarsenate(V), CaNa₂(As₄O₁₂)

Crystal structure of sodium calcium cyclo-tetraarsenate(V), CaNa₂(As₄O₁₂)

Graia, M.; Driss, A.; Jouini, T.
Zeitschrift fuer Kristallographie – New Crystal Structures (1999) 214, 1-2

CIF
http://1drv.ms/1IDSd2l

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO8 square antprisms (blue)
NaO6 octahedra (yellow)
AsO4 tetrahedra (green)

3D rotatable model of CaNa₂(As₄O₁₂)

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#126

P4/nnc

Example – BaAl₂Se₄

Darstellung und Struktur von BaAl₂Se₄, BaGa₂Se₄, CaGa₂Se₄ und CaIn₂Te₄

Klee, W.; Schaefer, H.
Zeitschrift fuer Anorganische und Allgemeine Chemie (1981) 479, p125-p133

CIF
http://1drv.ms/1sgQA0G

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AlSe4 tetrahedra (blue)
Ba (green)

3D rotatable model of BaAl₂Se₄

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#127

P4/mbm

Example – Phosgenite, Pb₂Cl₂(CO₃)

Named from the composition phosgene (COCl₂), as the mineral contains this compound.

Reexamination of the crystal structure of phosgenite, Pb₂Cl₂(CO₃)

Giuseppetti G, Tadini C
Tschermaks Mineralogische und Petrographische Mitteilungen 21 (1974) 101-109

http://webmineral.com/data/Phosgenite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=19618.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Pb (orange)
C (black)
Cl (green)
O (red)

3D rotatable model of Phosgenite

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#128

P4/mnc

Example – Apophyllite, KCa₄(Si₄O₁₀)₂F • 8 H₂O

A neutron powder diffraction study of partially dehydrated
fluorapophyllite, KCa₄Si₈O₂₀F • 6.9 H₂O

Stahl K
European Journal of Mineralogy 5 (1993) 845-849

http://webmineral.com/data/Apophyllite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=07320.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

F (green)
O (red)
Ca (blue)
K (purple)
Si (orange)

3D rotatable model of Apophyllite

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#129

P4/nmm

Example – PbO (red)

On the crystal structure of tetragonal (red) PbO

Leciejewicz, J.
Acta Crystallographica (1961) 14, p1304-p1304

CIF
http://1drv.ms/1quu979

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Pb (black)
O (red)

3D rotatable model of PbO (red)

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#130

P4/ncc

Example – Bi₂CuO₄

Crystal and magnetic structures of Bi₂CuO₄

Garcia Munoz, J.L.; Rodriguez Carvajal, J.; Sapina, F.; Sanchis, M.J.; Ibanez, R.; Beltran Porter, D.
Journal of Physics: Condensed Matter (1990) 2, p2205-p2214

CIF
http://1drv.ms/1quuTJy

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Bi (grey)
Cu (blue)
O (red)

3D rotatable model of Bi₂CuO₄

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#131

P4₂/mmc

Example – CaPt₂O₄

Platinum bronzes. II. Crystal structures of CaPt₂O₄ and Cd_0.3Pt₃O₄

Cahen, D.; Ibers, J.A.; Mueller, M.H.
Inorganic Chemistry (1974) 13, p110-p115

CIF
http://1drv.ms/1quvRW5

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO8 cubes (blue)
PtO4 square planar units (silver)

3D rotatable model of CaPt₂O₄

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#132

P4₂/mcm

Example – NiZn(CN)₄

Three unique two-fold interpenetrated three-dimensional networks with PtS-type topology constructed from (M(CN)₄)^2- (M= Ni, Pd, Pt) as ‘square-planar’ building blocks

Yuan, A.H.; Lu, R.Q.; Zhou, H.; Chen, Y.Y.; Li, Y.Z.
CrystEngComm (2010) 12, p1382-p1384

CIF
http://1drv.ms/1qHrucy

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

C (black)
N (blue)
Zn (silver)
Ni (green)

3D rotatable model of NiZn(CN)₄

---

#133

P4₂/nbc

Example – Mn₂(Te₂O₅)₂

Copper-substituted manganese-denningites, Mn(Mn_1-xCu_x)(Te₂O₅)₂ (0<x<1): synthesis and crystal chemistry

Miletich, R.
Mineralogy and Petrology (1993) 48, p129-p145

CIF
http://1drv.ms/1qHtMIK

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

C (black)
N (blue)
Zn (silver)
Ni (green)

3D rotatable model of Mn₂(Te₂O₅)₂

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#134

P4₂/nnm

Example – CuSn(OH)₆

Effet Jahn-Teller et structure cristalline de l’hydroxyde CuSn(OH)₆

Morgenstern Badarau, I.
Journal of Solid State Chemistry (1976) 17, p399-p406

 

CIF
http://1drv.ms/1laj6L4

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuO6 distorted octahedra (blue)
SnO6 distorted octahedra (orange)

3D rotatable model of CuSn(OH)₆

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#135

P4₂/mbc

Example – SeO₂

The crystal structure of SeO₂ at 139 and 286K

Stahl, K.; Legros, J.P.; Galy, J.
Zeitschrift fuer Kristallographie (1992) 202, p99-p107

CIF
http://1drv.ms/UIxAMB

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SeO3 pyramids (green)

3D rotatable model of SeO₂

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#136

P4₂/mnm

Example – Rutile, TiO₂

From the Latin, rutilus – “reddish.”

Rutile-type compounds. VI. SiO₂, GeO₂ and a comparison with other rutile-type structures

Baur, W.H.; Khan, A.A.
Acta Cryst. B (1971) 27, p2133-p2139

http://www.webmineral.com/data/Rutile.shtml

CIF
http://1drv.ms/UIyDw8

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TiO6 octahedra (blue)

3D rotatable model of Rutile

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#137

P4₂/nmc

Example – HgI₂

On the crystal structures of the red, yellow, and orange forms of mercuric iodide

Jeffrey, G.A.; Vlasse, M.
Inorganic Chemistry (1967) 6, p396-p399

CIF
http://1drv.ms/1lao2PX

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

HgI4 tetrahedra (silver)

3D rotatable model of HgI₂

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#138

P4₂/ncm

Example – AuI

Die Kristallstruktur des AuJ

Jagodzinski, H.
Zeitschrift fuer Kristallographie (1959) 112, p80-p87

CIF
http://1drv.ms/1laoNZc

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Au-I-Au zick-zack chains

3D rotatable model of AuI

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#139

I4/mmm

Example – Indium

Anisotropic thermal expansion of Indium

Smith J F, Schneider V L
Journal of the Less-Common Metals 7 (1964) 17-22

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=17072.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Indium

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#140

I4/mcm

Example – CuAl₂

Compounds and pseudo-binary alloys with the CuAl₂ (C16)type structure. I. Preparation and X-ray results.

Havinga, E.E.; Damsma, H.; Hokkeling, P.
Journal of the Less-Common Metals (1972) 27, 169-186

CIF
http://1drv.ms/1IDShz3

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AlCu4 tetragonal pyramids (light blue)

3D rotatable model of CuAl₂

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#141

I4₁/amd

Example – CeSiO₄

The crystal structures of CeSiO₄ and Ca₂Ce₈(SiO₄)₆O₂

Skakle, J.M.S., Dickson, C.L., Glasser, F.P
Powder Diffraction (2000) 15, 234-238

CIF
http://1drv.ms/1IDSjHc

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CeO8 polyhedra (lime)
SiO4 tetrahedra (orange)

3D rotatable model of CeSiO₄

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#142

I4₁/acd

Example – (Sr_1.9Ba_0.1)IrO₄

Structure and magnetic properties of Sr_2-xA_xIrO₄ (A=Ca and Ba)

Shimora, T.; Inaguma, A.; Nakamura, T.; Itoh, M.; Morii, Y.
Physical Review B (1995) 52, 9143-9146

CIF
http://1drv.ms/1IDSmmC

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

IrO6 octahedra (olive)
Sr/Ba (blue/green)

3D rotatable model of (Sr_1.9Ba_0.1)IrO₄

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#143

P3

Example – Simpsonite, Ta₃Al₄O₁₃(OH)

Named for Edward Sydney Simpson (1875-1939), Western Australian government mineralogis and mineral analyst.

The crystal chemistry of Simpsonite

Ercit T S, Cerny P, Hawthorne F C
The Canadian Mineralogist 30 (1992) 663-671

http://www.webmineral.com/data/Simpsonite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=05775.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TaO6 octahedra (brown)
AlO6 octahedra (blue)

3D rotatable model of Simpsonite

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#144

P3₁

Example – Stillwellite-Ce, (Ce,La, Ca)SiBO5

Named for Frank Leslie Stillwell (1888-1963), Australian ore mineralogist and the dominant Ce content.

The crystal structure of Stillwellite

Burns P C, Hawthorne F C, MacDonald D J, Ventura G D, Parodi G
The Canadian Mineralogist 31 (1993) 147-152

http://www.webmineral.com/data/Stillwellite-(Ce).shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=18362.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (orange)
BO4 tetrahedra (pink)

3D rotatable model of Stillwellite-Ce

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#145

P3₂

Example – Sheldrickite, NaCa₃(CO₃)₂F₃ • H₂O

Named for George M. Sheldrick, creator of the SHELX software, widely used for the refinement of crystal structures.

Sheldrickite, a new sodium-calcium-fluorocarbonate mineral species from Mont Saint-Hilaire, Quebec

Grice J D, Gault R A, Van Velthuizen J
The Canadian Mineralogist 35 (1997) 181-187

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=06016.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ca (blue)
Na (yellow)
C (black)
O (red)
F (green)

3D rotatable model of Sheldrickite

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#146

R3

Example – MgSO₃(H₂O)₆

Etude de la structure cristalline du sulfite de magnesium hexahydrate, MgSO₃(H₂O)₆

Flack, H.D.
Acta Cryst. B (1973) 29, p656-p658

CIF
http://1drv.ms/1jTsN0K

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MgO6 octahedra (blue)
SO3 trigonal pyramids (yellow)

3D rotatable model of MgSO₃(H₂O)₆

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#147

P-3

Example – K₂TeO₃

The structure of K₂TeO₃ – an experimental and theoretical study

Andersen, L.; Langer, V.; Stroemberg, A.; Stroemberg, D.
Acta Cryst. B (1989) 45, p344-p348

CIF
http://1drv.ms/1jTwWlj

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

KO3 pyramids and KO6 octahedra (purple)
TeO3 pyramids (green)

3D rotatable model of K₂TeO₃

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#148

R-3

Example – Dolomite, CaMg(CO₃)₂

Named after the French mineralogist and geologist, Deodat Guy Tancrede Gratet de Dolomieu (1750-1801).

Refinement of the crystal structure of Dolomite

Steinfink H, Sans F J
American Mineralogist 44 (1959) 679-682

http://webmineral.com/data/Dolomite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00158.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO6 octahedra (blue)
MgO6 octahedra (orange)
C (black)
O (red)

3D rotatable model of Dolomite

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#149

P312

Example – RbGe(IO₆)

Reinvestigation of the mixed-metal periodates M’MIO₆ (M’=alkali metal, M= Ge, Sn, Pb)

Currie, D.B.; Levason, W.; Oldroyd, R.D.; Weller, M.T.
Journal of Materials Chemistry (1993) 3, 447-451  

CIF
http://1drv.ms/1IDSnGZ 

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

RbO6 octahedra (pink)
GeO6 octahedra (green)
IO6 octahedra (purple)

3D rotatable model of RbGe(IO₆)

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#150

P321

Example – Sr₃TaGa₃Si₂O₁₄

Synthesis and characterization of Sr₃TaGa₃Si₂O₁₄ single crystals

Takeda, H.; Sato, J.; Kato, T.; Kawasaki, K.;M orikoshi, H.; Shimamura, K.; Fukuda, T.
Materials Research Bulletin (2000) 35, 245-252

CIF
http://1drv.ms/1IDSoe3

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

Sr (green)
TaO6 octahedra (brown)
SiO4 tetrahedra (orange)
GaO4 tetrahedra (purple)

3D rotatable model of Sr₃TaGa₃Si₂O₁₄

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#151

P3₁12

Example – Muscovite 3T, K(Al_1.91Fe_0.09)(AlSi₃O₁₀)(OH)₂

The crystal structure of 3T muscovite

Gueven, N.; Burnham, C.W.
Zeitschrift fuer Kristallographie (1967) 125, p163-p183

CIF
http://1drv.ms/1qRoAlx

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

K (purple)
Al/FeO6 octahedra (blue)
Si/AlO4 tetrahedra (orange)

3D rotatable model of Muscovite 3T

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#152

P3₁21

Example – Berlinite, AlPO₄

Honoring Professor Nils Johan Berlin (1812-1891), pharmacologist, University of Lund, Lund, Sweden.

X-ray study of the alpha-beta transformation of Berlinite (AlPO₄)

Ng, H.N.; Calvo, C.
Canadian Journal of Physics (1976) 54, p638-p647

http://www.webmineral.com/data/Berlinite.shtml

CIF
http://1drv.ms/1qRqpil

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

AlO4 tetrahedra (blue)
PO4 tetrahedra (orange)

3D rotatable model of Berlinite

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#153

P3₂12

Example – CrCl₃

The structure of chromium trichloride CrCl₃

Wooster, N.
Zeitschrift fuer Kristallographie (1930) 74, p363-p374

CIF
http://1drv.ms/1qRrHKg

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

CrCl6 octahedra

3D rotatable model of CrCl₃

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#154

P3₂21

Example – Quartz, SiO₂

Structure of alpha-quartz as a function of temperature and pressure

Ogata, K.; Takeuchi, Y.; Kudoh, Y.
Zeitschrift fuer Kristallographie (1987) 179, p403-p413

http://www.webmineral.com/data/Quartz.shtml

See also this wonderful website dedicated to all aspects of the mineral quartz:

http://www.quartzpage.de/

CIF
http://1drv.ms/1pIcPKG

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

SiO4 tetrahedra (orange)

3D rotatable model of Quartz

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#155

R32

Example – Tincalconite, Na₆[B₄O₅(OH)₄]₃ • 8 H₂O

Named for tincal (borax) and konos “powder” in allusion to the minerals composition and appearance.

The crystal structure of Tincalconite

Giacovazzo C, Menchetti S, Scordari F
American Mineralogist 58 (1973) 523-530

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00394.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

BO3 trigonal-planar units and BO4 tetrehedra (pink)
NaO6 distorted octahedra (orange)

Water partially disordered.

3D rotatable model of Tincalconite

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#156

P3m1

Example – Fencooperite, Ba₆Fe₃Si₈O₂₃(CO₃)₂Cl₃ • H₂O

Named for Joseph Fenimore Cooper, Jr. (1937-), mineral collector of Santa Cruz, California, USA.

The crystal structure of fencooperite: Unique [Fe³⁺₃O₁₃] pinwheels cross-connected by [Si₈O₂₂] islands

Grice J D
The Canadian Mineralogist 39 (2001) 1065-1071

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=06296.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

Ba (blue)
FeO5 tetragonal pyramids (dark red)
SiO4 tetrahedra (orange)
CO3 trigonal planer units (black)
Cl (green)

3D rotatable model of Fencooperite

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#157

P31m

Example – Galeite, Na₁₅(SO₄)₅F₄Cl

Named for William Alexander Gale (1898-1985), Director of Research of the American Potash and Chemical Corporation.

The crystal structure of galeite, Na₁₅(SO₄)₅F₄Cl

Fanfani, L.; Nunzi, A.; Zanazzi, P.F.; Zanzari, A.R.
Mineralogical Magazine (1975) 40, p357-p361

http://webmineral.com/data/Galeite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=17493.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

Na (blue)
SO4 tetrahedra (yellow)
Cl (purple)
F (green)

3D rotatable model of Galeite

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#158

P3c1

Example – RuCl₃

X-ray, infrared, and magnetic studies of alpha- and beta-ruthenium trichloride

Fletcher, J.M.; Gardner, W.E.; Fox, A.C.; Topping, G.
Journal of the Chemical Society A (1967) 1967, p1038-p1045

CIF
http://1drv.ms/1nVr3qk

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

rods of ReCl6 face-sharing octahedra

3D rotatable model of RuCl₃

---

#159

P31c

Example – LiNaSO₄

The crystal structure of lithium sodium sulfate

Morosin, B.; Smith, D.L.
Acta Crystallographica (1967) 22, p906-p910

CIF
http://1drv.ms/1nVsG7q

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

LiO4 distorted tetrahedra (blue)
SO4 tetrahedra (yellow)
Na (green)

3D rotatable model of LiNaSO₄

---

#160

R3m

Example – Tourmaline, NaFe₃Al₆(BO₃)₃(Si₆O₁₈)(OH)₄

The name comes from the Sinhalese word “Turmali” or “Thoramalli”, which applied to different gemstones found in Sri Lanka.

Schorl refinement showing composition dependence of the tourmaline structure

Fortier, S.; Donnay, G.
Canadian Mineralogist (1975) 13, p173-p177

http://www.mindat.org/min-4003.html

CIF
http://1drv.ms/1mbtrfK

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

Na (green)
FeO6 octahedra (purple)
AlO6 octahedra (blue)
SiO4 tetrahedra (orange)
BO3 trigonal planar units (blue)

3D rotatable model of Tourmaline

---

#161

R3c

Example – Proustite, Ag₃AsS₃

After the French chemist, J. L. Proust (1755-1826).

Die Verfeinerung der Kristallstruktur von Proustit, Ag₃AsS₃ und Pyrargyrit, Ag₃SbS₃

Engel, P.; Nowacki, W.
Neues Jahrbuch fuer Mineralogie. Monatshefte (1966) p181-p184

CIF
http://1drv.ms/1nVwiGk

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

AsS3 trigonal pyramids (green)

3D rotatable model of Proustite

---

#162

P-31m

Example – Li₂ZrF₆

Li₂ZrF₆

Brunton, G.
Acta Cryst. B (1973) 29, p2294-p2296

CIF
http://1drv.ms/1nVxcCM

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

Li (purple), Zr (blue)
LiF6 octahedra
ZrF6 octahedra

3D rotatable model of Li₂ZrF₆

---

#163

P-31c

Example – Coquimbite, (Fe,Al)₂(SO₄)₃(H₂O)₉

Named for the locality, Coquimbo province, Chile

Crystal structures and mineral chemistry of hydrated ferric sulfates. I. The crystal structure of Coquimbite

Fang, J.H.; Robinson, P.D.
American Mineralogist (1970) 55, p1534-p1540

http://www.webmineral.com/data/Coquimbite.shtml

CIF
http://1drv.ms/1mbya18

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

AlO6 octahedra (blue)
FeO6 octahedra (brown)
SO4 tetrahedra (yellow)
Water (black)

3D rotatable model of Coquimbite

---

#164

P-3m1

Example – Portlandite, Ca(OH)₂

Named because the material is a common product of hydration of portland cement.

A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)₂, T = 25 °C

Henderson D M, Gutowsky H S
American Mineralogist 47 (1962) 1231-1251

http://www.webmineral.com/data/Portlandite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00189.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

CaO6 octahedra (blue)

3D rotatable model of Portlandite

---

#165

P-3c1

Example – Fluocerite-(La), (La,Ce)F₃

Named after its chemical composition containing fluorine (Latin, fluere = “to flow”) and cerium (Named after the asteroid Ceres) with the modifier La-lanthanum (Greek, lanthanein = “to lie hidden”)

Die Kristallstruktur von Lanthantrifluorid

Mansmann M
Zeitschrift fur Kristallographie 122 (1965) 375-398

http://www.mindat.org/min-1568.html

http://www.webmineral.com/data/Fluocerite-(La).shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=12177.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

3D rotatable model of Fluocerite-(La)

---

#166

R-3m

Example – PCN-6, Cu₃(tatb)₂, tatb = 4,4′,4”-s-triazine-2,4,6-triyltribenzoate

An Interweaving MOF with High Hydrogen Uptake

Daofeng Sun , Shengqian Ma , Yanxiong Ke , David J. Collins , and Hong-Cai Zhou
J. Am. Chem. Soc., 2006, 128 (12), pp 3896–3897

CIF
http://pubs.acs.org/doi/suppl/10.1021/ja058777l/suppl_file/ja058777lsi20060215_055121.cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276. 

3D rotatable model of PCN-6

---

#167

R-3c

Example – Calcite, CaCO3

From the Latin, calx, meaning lime.

Crystallographic tables for the rhombohedral carbonates

Graf D L
American Mineralogist 46 (1961) 1283-1316

http://www.mindat.org/min-859.html

http://www.webmineral.com/data/Calcite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00170.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO6 octahedra (blue)
CO3 trigonal planar units (black) 

3D rotatable model of Calcite

---

#168

P6

Example – K₂Ta₄F₄O₉

Structure cristalline de l’oxyfluorure de tantale et de potassium, K₂Ta₄F₄O₉

Boukhari, A.; Chaminade, J.P.; Vlasse, M.; Pouchard, M.
Acta Cryst. B (1979) 35, p1983-p1986

CIF
http://1drv.ms/1rSxSvr

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

K (blue)
F (green)
O (red)
TaO/F6 octahedra (silver)

3D rotatable model of K₂Ta₄F₄O₉

---

#169

P6₁

Example – Al₂S₃

Crystal structure of alpha-dialuminium trisulfide

Eisenmann, B.
Zeitschrift fuer Kristallographie (1992) 198, p307-p308

CIF
http://1drv.ms/1iURY8d

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Al (blue)
S (yellow)

3D rotatable model of Al₂S₃

---

#170

P6₅

Example – NaCoPO₄

Structural chemistry of NaCoPO₄

Hammond, R.P.; Barbier, J.
Acta Cryst. B (1996) 52, p440-p449

CIF
http://1drv.ms/1qn5EGC

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CoO4 tetrahedra (blue)
PO4 tetrahedra (orange)
Na (yellow)

---

#171

P6₂

Example – Sr(S₂O6)(H₂O)₄

The structure of strontium dithionate tetrahydrate

Hargreaves, R.N.; Stanley, E.
Zeitschrift fuer Kristallographie (1972) 135, p399-p407

CIF
http://1drv.ms/1iUWYJU

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SrO8 square antiprisms (blue)
SSO3 tetrahedra

3D rotatable model of Sr(S₂O6)(H₂O)₄

---

#172

P6₄

Example – Ca(S₂O6)(H₂O)₄

Optical rotary dispersion and absolute optical chirality of strontium and calcium dithionate tetrahydrate, SrS₂O₆ * 4 H₂O and CaS₂O₆ * 4 H₂O

de Matos Gomes, E.
Acta Cryst. B (1991) 47, p7-p11

CIF
http://1drv.ms/1vry19e

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO8 square antiprisms (green)
SSO3 tetrahedra

3D rotatable model of Ca(S₂O6)(H₂O)₄

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#173

P6₃

Example – Nepheline, NaKAl₂Si₂O₆

From the Greek nephele, “cloud,” because it becomes clouded when put in strong acid.

The Structure of Nepheline

Buerger M J, Klein G E, Hamburger G E
American Mineralogist 32 (1947) 197-197

http://www.webmineral.com/data/Nepheline.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=00112.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

K (purple)
NaO7 polyhedra (green)
SiO4 tetrahedra (orange)
AlO4 tetrahedra (blue)

3D rotatable model of NaKAl₂Si₂O₆

---

#174

P-6

Example – LiNaCO₃

X-ray study of low and high symmetry phases of LiNaCO₃

Yatsenko, A.V.; Zhukov, S.G.; D’yakov, V.A.; Etz, A.; Molleman, W.; Schenk, H.
Materials Research Bulletin (1995) 30, (6) p739-p744

CIF
http://1drv.ms/1z4NdOi

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Na (yellow)
CO3 trigonal planar units (black)
LiO4 tetrahedra (green)

3D rotatable model of LiNaCO₃

---

#175

P6/m

Example – catena-[2,2′-(biphenyl-4,4′-diyldiimino)dibenzene-1,3,5-triol]

Mechanochemical Synthesis of Chemically Stable Isoreticular Covalent Organic Frameworks

B.P.Biswal, S.Chandra, S.Kandambeth, B.Lukose, T.Heine, R.Banerjee
J.Am.Chem.Soc. (2013), 135, 5328

CIF
http://pubs.acs.org/doi/suppl/10.1021/ja4017842/suppl_file/ja4017842_si_001.cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

C (black)
N (blue)
O (red)
H (white)

3D rotatable model of catena-[2,2′-(biphenyl-4,4′-diyldiimino)dibenzene-1,3,5-triol]

---

#176

P6₃/m

Example – Fluorapatite, Ca₅(PO₄)₃F

Named as the fluorine end-member and from the Greek apatao – “I am misleading.”

Structural variations in natural F, OH, and Cl apatites

Hughes J M, Cameron M, Crowley K D
American Mineralogist 74 (1989) 870-876

http://webmineral.com/data/Apatite-(CaF).shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=01285.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO6 or CaO5F strongly distorted octahedra
PO4 tetrahreda (orange)
F (green)

3D rotatable model of Fluorapatite

---

#177

P622

Example – tetracosakis(µ2-Methoxo)- dodecakis(µ2-proline)- dodeca-iron(iii) dodecaperchlorate

A.-A.H.Abu-Nawwas, J.Cano, P.Christian, T.Mallah, G.Rajaraman, S.J.Teat, R.E.P.Winpenny, Y.Yukawa
Chem.Commun. (2004), 314

CIF
http://1drv.ms/1mhRqKm

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

FeO6 octahedra (brown)
ClO4 tetrahreda (green)
N (blue)
O (red)
C (black)
H (white)

3D rotatable model of tetracosakis(µ2-Methoxo)- dodecakis(µ2-proline)- dodeca-iron(iii) dodecaperchlorate

---

#178

P6₁22

Example – AgF₃

Silver trifluoride: preparation, crystal structure, some properties, and comparison with AuF₃

Zemva, B.; Lutar, K.; Jesih, A.; Casteel, W.J.jr.; Wilkinson, A.P.; Cox, D.E.; von Dreele, R.B.; Borrmann, H.; Bartlett, N.
J. Am. Chem. Soc. (1991) 113, p4192-p4198

CIF
http://1drv.ms/1pdyUD7

Ag (silver)
F (lime)
AgF6 octahedra

---

#179

P6₅22

Example – LaBTB (BTB = 1,3,5-tris(4-carboxyphenyl benzene)

Breathing Effects of CO₂ Adsorption on a Flexible 3D Lanthanide Metal-Organic Framework

Bin Mu, Feng Li, Yougui Huang, K.Walton
J. Mater. Chem., 2012, 22, 10172-10178

CIF
http://1drv.ms/1giIqE0

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

LaO8 polyhedra (green)
C (black)
H (white)
O (red)

3D rotatable model of LaBTB

---

#180

P6₂22

Example – Rhabdophane-(Ce), (Ce,La)PO₄ • H₂O

Named from the Greek, “rod” and “to appear”, in allusion to the characteristic bands shown in its spectrum.

X-ray diffraction study of cerous phosphate and related crystals I. Hexagonal modification

Mooney R C L ,
Acta Crystallographica, 3 (1950) p.337-340

http://www.webmineral.com/data/Rhabdophane-(Ce).shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=10084.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CeO8 polyhedra (green)
PO4 tetrahedra (orange)

3D rotatable model of (Ce,La)PO₄ • H₂O

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#181

P6₄22

Example – beta-Eucryptite, LiAl(SiO₄)

Synthesis and x-ray reflection pattern of beta-eucryptite

Tscherry, V.; Schulz, H.
Naturwissenschaften 57, (1970), 194-194
http://www.webmineral.com/data/Eucryptite.shtml

CIF
http://1drv.ms/1M6cInp

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Li (green)
SiO4 tetrahedra (orange)
AlO6 octahedra (blue)

3D rotatable model of beta-Eucryptite

---

#182

P6₃22

Example – Calciotantite, Ca(Ta,Nb)₄O₁₁

Named for its composition (Calcium, Tantalum).

Ta-Nb order in the crystal structure of niobium-rich calciotantite

Cooper M A, Hawthorne F C, Cerny P
The Canadian Mineralogist 37 (1999) 1289-1294

http://webmineral.com/data/Calciotantite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=06204.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ta/NbO6 distorted ocahedra (purple)
Ca (blue)

3D rotatable model of Calciotantite

---

#183

P6mm

Example – AuCN

Crystal structures of AuCN and AgCN and vibrational spectroscopic studies of AuCN, AgCN and CuCN

Bowmaker, G.A.; Kennedy, B.J.; Reid, J.C.
Inorganic Chemistry (1998) 37, p3968-p3974

CIF
http://1drv.ms/1qVn1kD

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Au (gold)
C (black)
N (blue)

3D rotatable model of AuCN

---

#184

P6cc

Example – AlPO-5, Al(PO₄)

An effective harmonic potential for aluminophosphate molecular sieves : application to AlPO4-5

Demontis, P.; Gulin Gonzalez, J.; Suffritti, G.B.; Tilocca, A.; de las Pozas, C.
Microporous and Mesoporous Materials (2001) 42, p103-p111

CIF
http://1drv.ms/1qVo7wz

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Al (blue)
P (orange)
AlO4 tetrahedra
PO4 tetrahedra

3D rotatable model of AlPO-5

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#185

P6₃cm

Example – KNiCl₃

The structure of KNiCl₃ at room temperature

Visser, D.; Verschoor, G.C.; Ijdo, D.J.W.
Acta Crystallographica B (1980) 36, p28-p34

CIF
http://1drv.ms/1quLAWa

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

K (purple)
NiCl6 octahedra (silver)

3D rotatable model of KNiCl₃

---

#186

P6₃mc

Example – AgI (wurtzite type)

Structure of hexagonal silver iodide

Burley, G.
Journal of Chemical Physics (1963) 38, p2807-p2812

CIF
http://1drv.ms/1mhMovP

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

AgI4 tetrahedra (silver)

3D rotatable model of AgI

---

#187

P-6m2

Example – KCaFCO₃

KCaFCO₃ from x-ray powder data

Chen, X.-L.; He, M.; Xu, Y.-P.; Li, H.-Q.; Tu, Q.-Y.
Acta Crystallographica, Section E. Structure Reports Online (2004) 60, pi50-pi51

CIF
http://1drv.ms/1sd5swr

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

KO6 trigonal prisms (purple)
CaO6F2 hexagonal dipyramids
CO3 trigonal planer units (black)

3D rotatable model of KCaFCO₃

---

#188

P-6c2

Example – Benitoite, BaTi(Si₃O₉)

Named from its locality: San Benito County, California, USA.

Verfeinerung der Kristallstruktur von Benitoit BaTi(Si₃O₉)

Fischer, K.
Zeitschrift fuer Kristallographie, (1969) 129, p222-p243

http://www.webmineral.com/data/Benitoite.shtml

CIF
http://1drv.ms/1mhT1y0

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Ba (green)
TiO6 octahedra (blue)
SiO4 tetrahedra (orange)

3D rotatable model of Benitoite

---

#189

P-62m

Example – Na₂O₂

Die Kristallstrukturen der Alkaliperoxyde

Foeppl, H.
Zeitschrift fuer Anorganische und Allgemeine Chemie (1957) 291, p12-p50

CIF
http://1drv.ms/1milkwm

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Na (orange)
O (red)

3D rotatable model of Na₂O₂

---

#190

P-62c

Example – SrBe₃O₄

The Crystal Structure of SrBe₃O₄

Harris, L.A.; Yakel, H.L.jr.
Acta Crystallographica B (1969) 25, p1647-p1651

CIF
http://1drv.ms/1sdPq5n

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BeO3 trigonal planar units or BO4 tetrahedra (green)
SrO9 tricapped trigonal prisma (blue)

3D rotatable model of SrBe₃O₄

---

#191

P6/mmm

Example – AlB₂

The preparation of aluminum diborde, AlB₂

Felten, A.
Journal of the American Chemical Society (1956) 78, p5977-p5978

CIF
http://1drv.ms/1j66Noo

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Al (blue)
B (pink)

3D rotatable model of AlB₂

---

#192

P6/mcc

Example – Beryl, Al₂Be₃(SiO₃)₆(H₂O)_0.0991

From the ancient Greek, beryllos, signifying a “precious blue-green color of sea water” stone, but through later usage, applied only to Beryl.

Structure and thermal expansion of Beryl

Morosin, B.
Acta Crystallographica B (1972) 28, p1899-p1903

CIF
http://1drv.ms/1j68KRV

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

SiO4 tetrahedra (orange)
BeO4 distorted tetrahedra (blue)
AlO6 distorted octahedra (blue-grey)

3D rotatable model of Beryl

---

#193

P6₃/mcm

Example – ZrI₃

Structural studies of zirconium trihalides and hafnium triiodide

Dahl, L.F.; Chiang, T.I.; Seabaugh, P.W.; Larsen, E.M.
Inorganic Chemistry (1964) 3, p1236-p1242

CIF
http://1drv.ms/1lJZnlH

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

ZrI6 octahedra (blue)

3D rotatable model of ZrI₃

---

#194

P6₃/mmc

Example – Graphite

Structure of graphite by neutron diffraction

Trucano, P.; Chen, R.
Nature (London) (1975) 258, p136-p137

CIF
http://1drv.ms/1lK0stN

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

3D rotatable model of Graphite

---

#195

P23

Example – Ba(AuF₆)₂

Structure of fluoroaurates(V) earth alkali elements

Popov, A.I.; Val’kovskii, M.D.; Kiselev, Yu.M.; Chumaevskii, N.A.; Sokolov, V.B.; Spirin, S.N.
Zhurnal Neorganicheskoi Khimii (1990) 35, p1970-p1977

CIF
http://1drv.ms/1lLixaP

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

F (green)
AuF6 octahedra (orange)
BaF8 square prisms (blue)

3D rotatable model of Ba(AuF₆)₂

---

#196

F23

Example – tetrakis((18-Crown-6)-thallium) tetrachloro-manganese bis(tetrachloro-thallium)

Coordination Characteristics of Divalent Tetrahedral (Td and D2d) Tetrahalometalate Anions of 3d Elements and Solid-State 18C6 Reorientations

N.S. Fender, S.S. Finegan, D. Miller. M. Mitchell, I.A. Kahwa, F.R. Fronczek
Inorg. Chem., 1994, 33 (18), pp 4002–4008

CIF
http://1drv.ms/1nJuoOs

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MnCl4 tetrahedra (purple)
TlCl4 tetrahedra (blue)

3D rotatable model of tetrakis((18-Crown-6)-thallium) tetrachloro-manganese bis(tetrachloro-thallium)

---

#197

I23

Example – Bi₂O₃

X-Ray Studies on Bismuth Trioxide

Sillen, L.G.
Arkiv foer Kemi, Mineralogi och Geologi, A (1938) 12, (18) p1-p15

CIF
http://1drv.ms/1lLHnY6

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BiO4 distorted (blue)

3D rotatable model of Bi₂O₃

---

#198

P2₁3

Example – Langbeinite, K₂Mg₂(SO₄)₃

Named for A. Langbein, of Leopoldshall [Stassfurt], Germany.

Refinement of the crystal structure of langbeinite K₂Mg₂(SO₄)₃

Mereiter, K.
Neues Jahrbuch fuer Mineralogie. Monatshefte (1979) 1979, p182-p188

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

K (purple)
SO4 tetrahedra (yellow)
MgO6 octahedra (blue)

3D rotatable model of Langbeinite

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#199

I2₁3

Example – K₂Pb₂O₃

Zur Kenntnis von K₂Pb₂O₃

Martens, K.P.; Hoppe, R.
Zeitschrift fuer Anorganische und Allgemeine Chemie (1977) 437, p116-p122

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

K (purple)
Pb (black)
O (red)

3D rotatable model of K₂Pb₂O₃

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#200

Pm-3

Example – Sr₃C₆₀

Strontium doped fullerite compounds

Kortan, A.R.; Kopylov, N.; Ozdas, E.; Ramirez, A.P.; Fleming, R.M.; Haddon, R.C.
Chemical Physics Letters (1994) 223, p501-p505

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Sr (blue)
C (black)

3D rotatable model of Sr₃C₆₀

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#201

Pn-3

Example – Schoenfliesite, MgSn(OH)₆

Named for Arthur Moritz Schoenflies (1853-1928), professor of mathematics, University of Frankfurt.

Description of Schoenfliesite, MgSn(OH)₆, and roxbyite, Cu1.72S, from a 1375 BC shipwreck, and Rietveld neutron-diffraction refinement of synthetic schoenfliesite, wickmanite, MnSn(OH)₆, and burtite, CaSn(OH)₆

Basciano, L.C.; Peterson, R.T.; Roeder, P.L.; Swainson, I.
Canadian Mineralogist (1998) 36, p1203-p1210

http://webmineral.com/data/Schoenfliesite.shtml

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MgO6 octahedra (green)
SnO6 octahedra (rosy-grey)

3D rotatable model of Schoenfliesite

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#202

Fm-3

Example – K₂Pb(Cu(NO₂)₆)

A neutron diffraction study of potassium lead hexanitrocuprate(II), an example of a regular octahedral copper(II) complex

Isaacs, N.W.; Kennard, C.H.L.
Journal of the Chemical Society A(1969) 1969, p386-p389

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

K (green)
N (blue)
O (red)
Pb (black)
CuN6 octahedra (pink)

3D rotatable model of K₂Pb(Cu(NO₂)₆)

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#203

Fd-3

Example – Dodecasil, SiO₂

Studies on clathrasils. VI. Crystal structure of dodecasil 3C, another synthetic clathrate compound of silica

Gies, H.
Zeitschrift fuer Kristallographie (1984) 167, p73-p82

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Si (yellow)
O (red)

3D rotatable model of Dodecasil

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#204

Im-3

Example – Na1-x(WO3), x = 0.27

Neutron diffraction studies of cubic tungsten bronzes

Wiseman, P.J.; Dickens, P.
Journal of Solid State Chemistry (1976) 17, p91-p100

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

WO6 octahedra (blue)
Na partially occupied (yellow)

3D rotatable model of Na1-x(WO3), x = 0.27

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#205

Pa-3

Example – Pyrite, FeS₂

Redetermined crystal structure of FeS₂ (pyrite)

Brostigen, G.; Kjekshus, A.
Acta Chemica Scandinavica (1969) 23, p2186-p2188

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

FeS6 octahedra (red)

3D rotatable model of Pyrite

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#206

Ia-3

Example – Yttria, Y₂O₃

A refinement of the crystal structure of yttria

Paton, M.G.; Maslen, E.N.
Acta Crystallographica (1965) 19, p307-p310

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Y (green)
O (red)

3D rotatable model of Yttria

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#207

P432

Example – BIF-9-Cu

Zeolite RHO-Type Net with the Lightest Elements

Tao Wu, Jian Zhang, Cong Zhou, Le Wang, Xianhui Bu, Pingyun Feng
J. Am. Chem. Soc. (2009), 131, 6111

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CuN4 tetrahedra (pink)
C (black)
H (white)
N (blue)
BO4 tetrahedra (green)

3D rotatable model of BIF-9-Cu

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#208

P4₂32

Example – Be₃P₂

First-principles study of pressure-induced phase transitions and electronic structure of Be₃P₂ polymorphs

Joshi, K.B.; Paliwal, U.
Philosophical Magazine (2012) 92, (9) p1159-p1169

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BeP4 tetrahedra (greeen)

3D rotatable model of Be₃P₂

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#209

F432

Example – PCN-20

A Large-Surface-Area Boracite-Network-Topology Porous MOF Constructed from a Conjugated Ligand Exhibiting a High Hydrogen Uptake Capacity

X.-S. Wang, S. Ma, D. Yuan, J.W. Yoon, Y.K. Hwang, J.-S. Chang, X. Wang, M.R.Jorgensen, Y.-S. Chen, H.-C. Zhou
Inorg.Chem. (2009), 48, 7519

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Cu (blue)
O (red)
C (black)
H (white)

3D rotatable model of PCN-20

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#210

F4₁32

Example – Te(OH)₆

Neutron Structural Refinement of Cubic Orthotelluric Acid

Mullica, D.F.; Korp, J.D.; Mulligan, W.O.; Beall, G.W.; Bernal, I.
Acta Crystallographica B (1980) 36, p2565-p2570

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

TeO6 octahedra (blue)
O (red)
H (white)

3D rotatable model of Te(OH)₆

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#211

I432

Example – NiHg₄

Die Struktur von NiHg₄

Lihl, F.; Nowotny, H.N.
Zeitschrift fuer Metallkunde (1953) 44, p359-p359

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

NiHg8 cubes (silver)

3D rotatable model of NiHg₄

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#212

P4₃32

Example – LiFe₅O₈

Lithium insertion into the spinel LiFe₅O₈

de Picciotto, L.A.; Thackeray, M.M.
Materials Research Bulletin (1986) 21, p583-p592

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

LiO6 tetrahedra (green)
FeO4 tetrahedra and FeO6 octahedra (brown)

3D rotatable model of LiFe₅O₈

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#213

P4₁32

Example  – (C(NH₂)₃)₂(SO₄)

Structures of diguanidinium sulfate and guanidinium hydrogen sulfate

Dera, P.; Katrusiak, A.; Szafranski, M.
Polish Journal of Chemistry (2000) 74, p1637-p164

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

C (black)
H (white)
N (blue)
SO4 tetrahedra (yellow)

3D rotatable model of (C(NH₂)₃)₂(SO₄)

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#214

I4₁32

Example – Gd₃Cl₃C

Gd₃Cl₃C, ein metallisches Gadoliniumcarbidhalogenid

Warkentin, E.; Simon, A.
Revue de Chimie Minerale (1983) 20, p488-p495

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Gd (orange)
C (black)
Cl (green)

3D rotatable model of Gd₃Cl₃C

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#215

P-43m

Example – Co₃L₂(tpt)₂

tpt = 2,4,6-Tris(4-pyridyl)-1,3,5-triazine
L = 2,4,6-Tris[1-(3-carboxylphenoxy)ylmethyl]mesitylene

A Mixed Molecular Building Block Strategy for the Design of Nested Polyhedron Metal–Organic Frameworks

D. Tian, Q. Chen, Y. Li, Y.-H. Zhang, Z. Chang, X.-H. Bu
Angew. Chem. Int. Ed. (2014), 53, 837

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Co (dark blue)
C (black)
O (red)
N (blue)
H (white)

3D rotatable model of Co₃L₂(tpt)₂

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#216

F-43m

Example – Magnetite, Fe₃O₄

The structure of magnetite: Symmetry of cubic spinels

Fleet, M.E.
Journal of Solid State Chemistry (1986) 62, p75-p82

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

FeO4 tetrahedra (dark red)
FeO6 octahedra (brown)

3D rotatable model of Co₃L₂(tpt)₂

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#217

I-43m

Example – Zeolite Rho, Ca_3.95(ND₄)_4.1(Al₁₂Si₃₆O₉₆)

Flexibility of the zeolite RHO framework. In situ X-ray and neutron powder structural characterization of divalent cation-exchanged zeolite RHO

Corbin, D.R.; Abrams, L.; Jones, G.A.; Eddy, M.M.; Harrison, W.T.A.; Stucky, G.D.; Cox, D.E.
J. Am. Chem. Soc. (1990) 112, 4821-4830

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Si (yellow)
Ca (blue-grey)
N (blue)
O (red)

3D rotatable model of Zeolite Rho

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#218

P-43n

Example – Sodalite, Na₈Al₆Si₆O₂₄Cl₂

Named from its chemical composition.

Sodalite: High-temperature structures obtained from synchrotron radiation, and Rietveld refinements, Sample: T = 28 C

Hassan I , Antao S M , Parise J B
American Mineralogist , 89 (2004) p.359-364
http://www.webmineral.com/data/Sodalite.shtml

CIF
http://rruff.geo.arizona.edu/AMS/download.php?id=03435.cif&down=cif

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Na (pale yellow)
Cl (green)
AlO4 tetrahedra (blue)
SiO4 tetrahedra (orange)

3D rotatable model of Sodalite

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#219

F-43c

Example – Manganese Iodine Boracite, Mn₃B₇O₁₃I

High Température Single Crystal X-Ray Diffraction: Structure of
Cubic Manganese lodine and Manganese Bromine Boracites

O. Crottaz, F. Kubel, and H. Schmid
Journal of Solid State Chemistry, 1995, vol. 120, no. 1, p. 60-63

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BO4 tetrahedra (green)
MnO4 distorted square planar units
I (blue)

3D rotatable model of Manganese Iodine Boracite

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#220

I-43d

Example – Katoite hydrogarnet, Ca₃Al₂(O₄H₄)₃

High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: evidence for a phase transition from Ia-3d to I-43d symmetry at 5 GPa

Lager, G.A.; Downs, R.T.; Origlieri, M.; Garoutte, R.
American Mineralogist 87, (2002), 642-647

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CaO8 distorted cubes (blue)
AlO6 octahedra (orange)

3D rotatable model of Katoite hydrogarnet

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#221

Pm-3m

Example – ZIF-71-RHO

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture

R.Banerjee, Anh Phan, Bo Wang, C.Knobler, H.Furukawa, M.O’Keeffe, O.M.Yaghi
Science (2008), 319, 939

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Zn (silver)
C (black)
H (white)
N (blue)
Cl (green)

3D rotatable model of ZIF-71-RHO

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#222

Pn-3n

Example – Cobalt squarate

Sodalite networks formed by metal squarates

S.Neeraj, M.L.Noy, C.N.R.Rao, A.K.Cheetham
Solid State Sciences (2002), 4, 1231

CIF
http://1drv.ms/1oF3ST4

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

CoO6 octahedra (blue)
C (black)
H (white)

3D rotatable model of Cobalt squarate

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#223

Pm-3n

Example – V₆SnSi

Investigation of the structure and the properties of alloys of the system V₃Si – V₃Sn

Savitskii, E.M.; Baron, V.V.; Efimov, Yu.V.; Gladyshevskii, E.I.
Inorganic Materials (1965) 1, (2) p191-p192

CIF
http://1drv.ms/1oFloGU

Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

VSn4/VSi4 tetrahedra (red)
Si/Sn (yellow/rosy-silver)

3D rotatable model of V₆SnSi

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#224

Pn-3m

Example – (NH₄)[(Mo₁₂O₃₆)(AsO₄)Mo(MoO)]

Hydrothermal synthesis, structure characterization and catalytic property of a new 1-D chain built on bi-capped Keggin type mix-valence molybdenum compound: (NH4)(Mo(VI)6Mo(V)6O36(As(V)O4)Mo(V)(Mo(V)O))

Mei Hua; Yan Dawei; Chen Qi; Xu Yan; Sun Qi
Inorganica Chimica Acta (2010) 363, p2265-p2268

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

As (green)
Mo (rosy-silver)
N (blue)
O (red)

3D rotatable model of (NH₄)[(Mo₁₂O₃₆)(AsO₄)Mo(MoO)]

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#225

Fm-3m

Example – NaCl

Accuracy of an automatic diffractometer. Measurement of the sodium chloride structure factors

Abrahams, S.C.; Bernstein, J.L.
Acta Crystallographica (1965) 18, p926-p932

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Na (yellow)
Cl (green)

3D rotatable model of NaCl

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#226

Fm-3c

Example – Zeolite-LTA-frame, Na₉₂(Al₉₂Si₁₀₀O₃₈₄)

The structure of dehydrated Na zeolite A (Si/Al=1.09) by neutron profile refinement

Adams, J.M.; Haselden, D.A.; Hewat, A.W.
Journal of Solid State Chemistry (1982) 44, p245-p253

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Si (orange)
O (red)
Al (blue)
Na (green)

3D rotatable model of Zeolite LTA

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#227

Fd-3m

Example – Spinel, MgAl₂O₄

An electron density residual study of magnesium aluminium oxide spinel

Sawada, H.
Materials Research Bulletin (1995) 30, (3) p341-p345

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

MgO4 tetrahedra (orange)
AlO6 octahedra (blue)

3D rotatable model of Spinel

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#228

Fd-3c

Example – [Cr(NH₃)₆][CuCl₅]

The structure of hexaamminechromium(III) pentachlorocuprate(II), [Cr(NH₃)₆][CuCl₅]

Raymond, K.N.; Meek, D.W.; Ibers, J.A.
Inorganic Chemistry (1968) 7, p1111-p1117

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Cu (pink)
Cr (dark blue)
N (blue)
Cl (green)
H (white)

3D rotatable model of [Cr(NH₃)₆][CuCl₅]

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#229

Im-3m

Example – BaCuO₂

Ueber Oxocuprate. XX. Ein Erdalkalioxocuprat(II) mit geschlossenen Baugruppen: BaCuO₂

Kipka, R.; Mueller-Buschbaum, H.
Zeitschrift fuer Naturforschung, Teil B. (1977) 32, p121-p123

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

Cu (pink)
Ba (green)
O (red)

3D rotatable model of BaCuO₂

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#230

Ia-3d

Example – Ba₃(Al(OH)₆)₂

Barium aluminate hydrates. I. A barium analogue of hydrogarnet.

Moinuddin Ahmed, A.H.; Dent Glasser, L.S.
Acta Crystallographica B (1969) 25, p2169-p2170

CIF
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Crystal structure drawn with VESTA
K. Momma and F. Izumi, J. Appl. Crystallogr.  2011, 44, 1272-1276.

BaO8 polyhedra (green)
AlO6 octahedra (blue)

3D rotatable model of Ba₃(Al(OH)₆)₂

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 Done 🙂