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!

Poster_230_The_Space_Group_list_project

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=07530.cif&down=cif

Gilmarite_poly_01

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


#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

Chalcanthite

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


 #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

thomasclarkite-(Y)

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


#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

Alloclasite


#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

PANWAC


 #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

BaBe2Si2O7

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


 #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

Tashelgite

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


 #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

Gerstleyite

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


#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

Fe(Mo2S4)

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)


#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

Muthmannite

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


#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

CaSb2

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


#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

Augelite

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


#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

Ferberite

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


#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

B8S16

3D rotatable model of B8S16


#15

#C2/c

Example – Jadeite, Na(Al,Fe)Si2O6

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

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

Jadeite

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


#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

Pottasium-L-alaninato-dichloridoplatinate

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]


#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

Cs2O(B2O3)9

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

3D rotatable model of Cs2O(B2O3)9


#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

La3InS6

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

3D rotatable model of La3InS6


#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

NaAlCl4

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

3D rotatable model of NaAlCl4


#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

K2AgS

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


#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

Godlevskite

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


#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

NaAg(NO2)2

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

3D rotatable model of NaAg(NO2)2


#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

NaFeS2

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


#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

ZAVXAV

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


#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

GaAs

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

3D rotatable model of GaAs


#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

Carbocernaite

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

3D rotatable model of Carbocernaite


#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

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

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


#28

Pma2

Example – Krennerite, (Au1-xAgx)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

Krennerite

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

3D rotatable model of Krennerite


#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

Cobaltite

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

3D rotatable model of Cobaltite


#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

Terskite

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


#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

Enargite

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


#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

Minyulite

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


#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

Wakabayashilite

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

 3D rotatable model of Wakabayashilite


#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

Li2TiTeO6

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


#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

KNbW2O9

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


#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

Spertiniite

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


#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

ZP-4

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

3D rotatable model of ZP-4


#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

Ca2Na2(CO3)3

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

3D rotatable model of Shortite


#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

2,5-bis(4-Bromobenzylidene)cyclopentanone

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


#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

LiBH4 at 2.4 GPa

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

3D rotatable model of LiBH4


#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

Si2CN4

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

3D rotatable model of Si2CN4


#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

CH2I2

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

3D rotatable model of CH2I2


#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

Edenharterite

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

AgNO2

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

Banalsite

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

Batisite

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

Ta4O

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

(µ2-Oxo)-bis(dichloro- bis(1-methylimidazole)-oxo-rhenium(v)

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

CsPr(MoO4)2

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

Retzian

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

BaThBr6

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

SnWO4

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

FeNbTe2

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

AgClO2

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 Reinerite

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

Valentinite

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

BaTiOF4

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

Cu(NH3)4(NO3)2

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

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

CuNb2O6

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

Hambergite

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

Avogadrite

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

Ferruccite2

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

Tuhualite

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

MgVO3

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

Cordierite

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

Johachidolite

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

Magnesiocarpholite

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, La2NiO4.15

XANES study on Ruddlesden-Popper phase, La+1NiO2n+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

La-Ni-Oxide

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


#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

Thenardite

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

VNi2

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

Leningradite

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

Chesnokovite

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

Weberite

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, Na0.1WO3

X-ray and electron diffraction study of the tetragonal sodium tungsten bronze, Na0.1WO3, 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

Tetragonal sodium tungsten bronze

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

Percleveite

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

Pinnoite

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

Sr2As2O7_P4(3)

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

WOBr4

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

NbO2

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

ZrP2S6

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

InPS4

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 – BaLa4Cu5O13.4

The oxygen defect perovskite BaLa4Cu5O13.4, a metallic conductor.

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

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

BaLa4Cu5O13

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 BaLa4Cu5O13.4


#84

P42/m

Example – Strontium iron molybdenum oxide, Sr2Fe0.97Mo0.94O5.81

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

Fe0.97Mo0.94O581Sr2

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 Sr2Fe0.97Mo0.94O5.81


#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

PCl4SbF6

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

NaSb(OH)6

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

Sr2Ni(WO6)

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

Na(AlH4)

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)Zn0.5Mn0.5O4

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, (Sr1.5,La0.5)(Cu0.5,Ti0.5)O3.78

Structure and magnetic properties of oxygen pressure induced Sr1.5La0.5Cu0.5Ti0.5O4-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 Pt4Fen (n = 2,3, and 4) Complexes

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

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

P422

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

Ba(VO)Cu4(PO4)4

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

Mg2(TiO4)

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

Cristobalite

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

BIYYOX

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

Zn2L-bipy_tetracarboxylat

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

Na2S

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

Li(AlSi2O6)

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

Ekanite

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

CPF-1

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

BaTiO3

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 – Na0.5Bi0.5TiO3

Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na0.5Bi0.5TiO3

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

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

Na0.5Bi0.5TiO3

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 Na0.5Bi0.5TiO3


#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

[Me4N][Cu2(NCS)3]

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

S4N2

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

VSe2O6

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 – HgTlBa2CuOx

Crystal structure of HgTlBa2CuOx studied by high-resolution electron microscopy

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

CIF

http://1drv.ms/1CVhBu7

HgTlBa2CuOx

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 HgTlBa2CuOx


#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

BaGe2P2

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

Na(Zn(OH)3)

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

Sm2Cu4Sn5

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

Rb5Nb3OF18

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

NbP

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

Be(BH4)2

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 WS42- 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

Cu2(WS4)

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

CuFeSe2

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

(NF4)(BF4)

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

Na3(PS4)

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

Hf2CuSb3

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

K(NbF6)

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

Pb3O4

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

Fe(NH3)6AgSbS4

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 NaMn1.56Te2

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

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

KMnTe2

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


#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

Be(SO4)(H2O)4

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


#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

Jasmundite

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


#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

Ice_XII

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


#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

PbTiO3_550_C

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


#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

TeTe4

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


#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

CaNa2As4O12

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)


#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

BaAl2Se4

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


#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

Phosgenite

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


#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

fluorapophyllite

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


#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

PbO (red)

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)


#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

Bi2CuO4

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


#131

P42/mmc

Example – CaPt2O4

Platinum bronzes. II. Crystal structures of CaPt2O4 and Cd0.3Pt3O4

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

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

CaPt2O4

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


#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

NiZn(CN)4

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(Mn1-xCux)(Te2O5)2 (0<x<1): synthesis and crystal chemistry

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

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

Mn2(Te2O5)2

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


#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

Cu(Sn(OH)6)

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


#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

SeO2

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


#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

Rutile

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


#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

HgI2

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


#138

P42/ncm

Example – AuI

Die Kristallstruktur des AuJ

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

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

AuI

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


#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

Indium

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

3D rotatable model of Indium


#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

Al2Cu

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


#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

CeSiO4

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


#142

I41/acd

Example – (Sr1.9Ba0.1)IrO4

Structure and magnetic properties of Sr2-xAxIrO4 (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

(Sr1.9Ba0.1)IrO4

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 (Sr1.9Ba0.1)IrO4


#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

Simpsonite

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


#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

Stillwellite_Ce

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


#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

Sheldrickite

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


#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

Mg(SO3)(H2O)6

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


#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

K2TeO3

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


#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

Dolomite

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


#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 RbGe(IO6)_b

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)


#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

Sr3(TaGa3Si2O14)

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


#151

P3112

Example – Muscovite 3T, K(Al1.91Fe0.09)(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

Muscovite 3T_b

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


#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

Berlinite

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


#153

P3212

Example – CrCl3

The structure of chromium trichloride CrCl3

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

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

CrCl3

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

CrCl6 octahedra

3D rotatable model of CrCl3


#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

Quartz

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


#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

Tincalconite

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


#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

Fencooperite

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


#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

Galeite

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


#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

RuCl3

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

LiNaSO4

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

Tourmaline

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

Proustite

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

Li2ZrF6

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

Coquimbite

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

Portlandite

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

Fluocerite-(La)

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)2tatb = 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

PCN-6_b

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

CaCO3

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

K2Ta4F4O9

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

Al2S3

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

NaCoPO4

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

Sr(S2O6)(H2O)4

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

Ca(S2O6)(H2O)4

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


#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

Nepheline

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

LiNa(CO3)

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

COF

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

Fluorapatite

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

ESAMOA

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

AgF3

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

LaBTB

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

Rhabdophane-(Ce)

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


#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

beta-Eucryptite

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

Ca(Ta,Nb)4O11

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

AuCN

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

AlPO-5

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


#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

KNiCl3

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

AgI

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

KCaF(CO3)

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

BaTi(Si3O9)

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

Na2O2

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

SrBe3O4

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

AlB2

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

Beryl

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

ZrI3

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

Graphite

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

Ba(AuF6)2

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

HEWMOL

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

Bi2O3

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
http://1drv.ms/1jYij0b

Langbeinite

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


#199

I213

Example – K2Pb2O3

Zur Kenntnis von K2Pb2O3

Martens, K.P.; Hoppe, R.
Zeitschrift fuer Anorganische und Allgemeine Chemie (1977) 437, p116-p122

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

K2Pb2O3

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


#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
http://1drv.ms/1mq5TCs

Sr3C60

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


#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
http://1drv.ms/1jYBQxu

MgSn(OH)6

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


#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
http://1drv.ms/1rGKAA7

K2Pb(Cu(NO2)6)

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)


#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
http://1drv.ms/TYhEFm

Dodecasil

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


#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
http://1drv.ms/1rGTsFP

Na1-x(WO3)

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


#205

Pa-3

Example – Pyrite, FeS2

Redetermined crystal structure of FeS2 (pyrite)

Brostigen, G.; Kjekshus, A.
Acta Chemica Scandinavica (1969) 23, p2186-p2188

CIF
http://1drv.ms/TYjSEN

Pyrite

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


#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
http://1drv.ms/TYkJVR

Yttria

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


#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
http://1drv.ms/1rGYHW7

BIF-9-Cu

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


#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
http://1drv.ms/1mBJkMJ

Be3P2

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


#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
http://1drv.ms/1mBQIYt

PCN-20

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


#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
http://1drv.ms/1mC6Rgq

Te(OH)6

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


#211

I432

Example – NiHg4

Die Struktur von NiHg4

Lihl, F.; Nowotny, H.N.
Zeitschrift fuer Metallkunde (1953) 44, p359-p359

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

NiHg4

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


#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
http://1drv.ms/1oeXC1l

LiFe5O8

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


#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
http://1drv.ms/1sqApx5

C(NH2)3)2(SO4)

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)


#214

I4132

Example – Gd3Cl3C

Gd3Cl3C, ein metallisches Gadoliniumcarbidhalogenid

Warkentin, E.; Simon, A.
Revue de Chimie Minerale (1983) 20, p488-p495

CIF
http://1drv.ms/1sqDq0s

Gd3Cl3C

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


#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
http://1drv.ms/1sqOKtx

Co3L2(tpt)2

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


#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
http://1drv.ms/1pZLmTl

Fe3O4

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


#217

I-43m

Example – Zeolite Rho, Ca3.95(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
http://1drv.ms/1JIE4T0

Zeolite Rho

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


#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

Sodalite

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


#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
http://1drv.ms/1JIE9pI

Mn Iodine Boracite

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


#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
http://1drv.ms/1JIEdGd

Katoite hydrogarnet

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


#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
http://1drv.ms/1oF29gB

Katoite hydrogarnet

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


#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

Co-squarate

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


#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

V6SnSi

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


#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
http://1drv.ms/1oFoydB

bi-capped Keggin type mix-valence molybdenum compound

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)]


#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
http://1drv.ms/1oFpA9q

NaCl

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


#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
http://1drv.ms/1oFsrzo

LTA

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


#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
http://1drv.ms/1jndMKj

Spinel

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


#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
http://1drv.ms/1jng9N3

(Cr(NH3)6)(CuCl5)

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]


#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
http://1drv.ms/1oFxeRk

Ba(CuO2)

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


#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
http://1drv.ms/1jnkL5N

Ba3(Al(OH)6)2

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


 Done 🙂

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8 thoughts on “230

  1. Pingback: The Space Group List Project as a Poster | The Fascination of Crystals and Symmetry

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