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Crystal Structure of Compounds
- Practical Electron Microscopy and Database -
- An Online Book -
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Table 1894. Crystal structure of compounds.
| Name | Coordination | Cation valence | Structure type | Structure type | Packing of anion | Space group (number) | Atomic positions | Point group | Examples | |
| Anion | Cation | |||||||||
| Anatase | I41/amd (141) | TiO2, Ti2N | ||||||||
| Anti-CdCl2 | 3 | 6 | R-3m (166) | Cs2O, B4C | ||||||
| Antifluorite | 4 (tetr) | 8 (cub) | 1 | FCC | Fm-3m (225) | Li2O, Na2O, K2O, Rb2O | ||||
| Beta-gallia | 4(tetr), 6(oct) | 3,4 | C2/m (12) | θ-Al2O3, β-Ga2O3 | ||||||
| Cesium chloride | 8 | 8 | AX |
|
Simple cubic | CsCl, CsBr | ||||
| Cinnabar | 2 | 2 | Chain | P3121 (152) | HgO | |||||
Cooperite |
4 | 4(tetr) | 2 | P42/mmc (131) | PdO, PtO | |||||
| Cuprite | 2 | 4 (tetr) | 1 | Pn-3m (224) | Cu2O, Ag2O, Au2O, Pb2O | |||||
| Corundum | 6 | 4 | Network | R-3c (167) | α-Al2O3, α-Fe2O3, α-Cr2O3, Ti2O3, α-Ca2O3, V2O3 | |||||
| Cubic spinel | 4 (A), 6 (B) | 4 | AB2X4 | Fd-3m (227) | FeAl2O4, ZnAl2O4, CuFe2O4, MgAl2O4 | |||||
| Diamond |
Fd-3m (227) | C diamond | ||||||||
| Fluorite | 8 |
4 | AX2 | Simple cubic | Fm-3m (225) | CaF2, UO2, CeO2, ZrO2, HfO2, ThO2 | ||||
| Graphite | P63/mmc (194) | C graphite | ||||||||
| Halite or rock salt | 6 (oct) | 6 (oct) | 2 | AX | Network | FCC | Fm-3m (225) | 0, 0, 0; 0, 1/2, 1/2; 1/2, 0, 1/2; 1/2, 1/2, 0 | Oh | NaCl, MgO, CaO, SrO, BaO, CdO, MnO, FeO, CoO, NiO, KCl, KI, KBr, TiNy (0.6 ≤ y ≤ 1.1), CrN |
| 1/2, 0, 0; 0, 1/2, 0; 0, 0, 1/2; 1/2, 1/2, 1/2 | TaN, HfN | |||||||||
| Ilmenite | 6, 6 | 4 | FeTiO3, NiTiO3, CoTiO3 | |||||||
| Litharge | 4 | 4 | Layered | P4/nmm (129) | SnO, α-PbO | |||||
| Maghemite | 4(tetr), 6(oct) | 3,4 | P4132 (213) | γ-Fe2O3 | ||||||
| Massicot |
4 | 4 | Layered | Pbcm (57) | β-PbO, Er(HPO4)(NO3)·3 H2O | |||||
| Montroydite | 2 | 2 | Chain | Pnma (62) | HgO | |||||
| Mullite | Pbam (55) | Al6Si2O10 | ||||||||
| Nickel arsenide | 6 | 6 | NiAs, FeS, FeSe, CoSe | |||||||
| Olivine | 6, 4 | 4 | HCP | Mg2SiO4, Fe2SiO4 | ||||||
| Perovskite | 12 (A), 6 (B) | 6 | ABX3 | Pm-3m (221) | CoTiO3, SrTiO3, SrSnO3, BaTiO3, SrZrO3,BaZrO3 | |||||
| Quartz | P3221 (154) | SiO2 | ||||||||
| Rutile | P42/mnm (136) | Ti(Sn)O2, MgF2 | ||||||||
| Tenorite | 4 | 4 (tetr) | 2 | C2/c (15) | CuO, LaSc3(BO3)4, CeSc3(BO3)4 | |||||
| Tetragonal spinel | 4(tetr), 6(oct) |
3,4 | I41/amd (141) | γ-Mn2O3 | ||||||
| Tetragonal spinel | I41/amd (141) | ZnMn2O4, Li2Mn2O4 and MgMn2O4 | ||||||||
| Wurtzite | 4 (tetr) | 4 (tetr) | 2 | P63mc (186 ) | β-ZnS, ZnO, α-SiC, BeO, MgTe, CdSe, α-AgI, β-CdS, AlN | |||||
| Zinc blende | 4 (tetr) | 4 (tetr) | 2 | AX | FCC | F4-3m (216) | α-ZnS, ZnO, β-SiC, BeO, AlP, GaP, α-CdS, HgS, β-AgI, InP, BeSe, AlAs, GaAs, CdSe, HgSe, CuI, InSb, BeTe, AlSb | |||
| A2/m | HICl4•4H2O, HAuCl4•4H2O, PbMnO2.75, Y7Ge2O12(F,OH)5, R3(Fe,Co)29, Nd3(Fe,Ti)29, Nd3Fe29-xTix | |||||||||
| Bmab(Abma, Cmca, 64) | La2-xBaxCuO4 | |||||||||
| Cmc21 (A21am, 36) | SrBi2Ta2O9, SrBi2Nb2O9, BaZnF4, BaMgF4, Bi2.2Sr0.8Nb1.9Sc0.1O9 | |||||||||
| Fdd2 (43) | KH2PO4 | |||||||||
| I4/mmm (139) | Nb4N3, La2-xBaxCuO4 | |||||||||
| I-42d (122) | LiBO2 | |||||||||
| P-1 (2) | RbH(C4H2O4)H2(C4H2O4), CsH(C4H2O4)H2(C4H2O4) | |||||||||
| P21212 (18) | NaKC4H4O6•4H2O | |||||||||
| P213 (198) | BaThO3, SrZrO3, Ba0.11Sr0.89SnO3, Ba0.72Sr0.28CeO3, Sr0.45Ca0.55SnO3 | |||||||||
| P21/n | Yb(IO3)3, Lu(IO3)3 | |||||||||
| P42/ncm (138) | La2-xBaxCuO4 | |||||||||
| P63 (173) | MnHoO3 | |||||||||
| P6322 (182) | V9N4 | |||||||||
| P31m (157) | C(NH2)3Al(SO4)2•6H2O | |||||||||
| Pbca (61) | (Li0.52Mg0.48)(Mg0.48Sc0.52)Si2O6 | |||||||||
| Pca21 (Pbc21, P21ab, 29) | Li2Ge7O15(below Tc), Gd-Doped HfO2[1], Er(HPO4)(NO3)·3 H2O | |||||||||
| Pbcn (60) | Li2Ge7O15(above Tc) | |||||||||
| Pmmm (47) | YBa2Cu3O7-x | |||||||||
| Pmmn (59) | V2O5 | |||||||||
| Pnma (62) | SrZrO3, MnHoO3, Ca1-xSrxTiO3 (0 ≤ x ≤ 0.6) | |||||||||
| Amm2 (38) | BaTiO3 | |||||||||
| Cmcm (63) | FeO(OH) | |||||||||
| Cmcm (63) | o-SrZrO3 | |||||||||
| I4/mcm (140) | SrTiO3, Ca1-xSrxTiO3 (x = 0.65), t-SrZrO3, CaTiO3, CeAlO3, CeVO3, CaCsCl3, KMnF3, LaVO3, RbAgF3, La0.75Sm0.25VO3, SrMn0.5Sb0.5O3, SrMn0.5Sb0.5O3 |
|||||||||
| P42/nmc (137) | 3 mol% Y2O3-ZrO2, V32N26 | |||||||||
| P42/mnm | ZrO2: Tetragonal zirconia polycrystal (TZP) | |||||||||
| P63/m (176) | β-Si3N4 | |||||||||
| P6/mmm (191) | TiB2 | |||||||||
| P4mm (99) | t-BaTiO3, PbTiO3, YBa2Cu3O7-x | |||||||||
| 3 |
1,2 | Polymeric molecular | P31 (144) | B2O3 | ||||||
| P63/mmc (194) | h-BaTiO3 | |||||||||
| 2/4 | 3 | Network | P21/c (14) | AgO | ||||||
| R3m (160) | BaTiO3, PbNb2O6 | |||||||||
| R3c (161) | BaTiO3 | |||||||||
| * "oct": Octahedral; "tetr": Tetrahedral; "cub": Cubic | ||||||||||
[1] S. Mueller, C. Adelmann, A. Singh, S. Van Elshocht, U. Schroeder, and T. Mikolajick, Ferroelectricity in Gd-Doped HfO2 Thin Films, ECS Journal of Solid State Science and Technology, 1 (6) N123-N126 (2012).
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