Crystal Structure of Compounds
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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

HCP

R-3c (167)     α-Al2O3, α-Fe2O3, α-Cr2O3, Ti2O3, α-Ca2O3, V2O3
Cubic spinel 4 (A), 6 (B) 4   AB2X4  

FCC

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      

HCP

      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      

HCP

      NiAs, FeS, FeSe, CoSe
Olivine 6, 4 4       HCP       Mg2SiO4, Fe2SiO4
Perovskite 12 (A), 6 (B) 6   ABX3  

FCC

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    

HCP

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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