CaTiO$_{3}$ $Pnma$ Perovskite Structure: AB3C_oP20_62_c_cd_a-001
| Prototype | CaO$_{3}$Ti |
| AFLOW prototype label | AB3C_oP20_62_c_cd_a-001 |
| ICSD | 94568 |
| CCDC | 1653994 |
| Pearson symbol | oP20 |
| Space group number | 62 |
| Space group symbol | $Pnma$ |
| AFLOW prototype command |
aflow --proto=AB3C_oP20_62_c_cd_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
AgKF$_{3}$, AlDyO$_{3}$, AlGdO$_{3}$, AlHoO$_{3}$, AlScO$_{3}$, AlSmO$_{3}$, AlTbO$_{3}$, AlTmO$_{3}$, AsNBa$_{3}$, AsNCa$_{3}$, BaCeO$_{3}$, BaHfS$_{3}$, BaPrO$_{3}$, BaPuO$_{3}$, BaTbO$_{3}$, BaThO$_{3}$, BaUS$_{3}$, BaUSe$_{3}$, BaZrS$_{3}$, BiCoO$_{3}$, BiCrO$_{3}$, BiFeO$_{3}$, BiInO$_{3}$, BiMnO$_{3}$, BiRhO$_{3}$, BiSrO$_{3}$, CaCoO$_{3}$, CaCrO$_{3}$, CaFeO$_{3}$, CaGeO$_{3}$, CaHfS$_{3}$, CaIrO$_{3}$, CaKF$_{3}$, CaMnO$_{3}$, CaMoO$_{3}$, CaNbO$_{3}$, CaOsO$_{3}$, CaPbO$_{3}$, CaRbCl$_{3}$, CaRbF$_{3}$, CaRhO$_{3}$, CaRuO$_{3}$, CaSnO$_{3}$, CaTcO$_{3}$, CaTiO$_{3}$, CaVO$_{3}$, CaZrO$_{3}$, CaZrS$_{3}$, CdGeO$_{3}$, CdKF$_{3}$, CdSnO$_{3}$, CdTcO$_{3}$, CdTiO$_{3}$, CdVO$_{3}$, CeCrO$_{3}$, CeGaO$_{3}$, CeScO$_{3}$, CeScS$_{3}$, CeSrO$_{3}$, CeVO$_{3}$, CoDyO$_{3}$, CoErO$_{3}$, CoEuO$_{3}$, CoHoO$_{3}$, CoInO$_{3}$, CoNaF$_{3}$, CoNdO$_{3}$, CoPrO$_{3}$, CoScO$_{3}$, CoSmO$_{3}$, CoTbO$_{3}$, CoTmO$_{3}$, CoYO$_{3}$, CoYbO$_{3}$, CrDyO$_{3}$, CrErO$_{3}$, CrEuO$_{3}$, CrGdO$_{3}$, CrHoO$_{3}$, CrInO$_{3}$, CrNdO$_{3}$, CrPrO$_{3}$, CrScO$_{3}$, CrTbO$_{3}$, CrThS$_{3}$, CrThSe$_{3}$, CrTlO$_{3}$, CrTmO$_{3}$, CrUS$_{3}$, CrUSe$_{3}$, CsDyI$_{3}$, CsEuBr$_{3}$, CsPbCl$_{3}$, CsPbI$_{3}$, CsPrBr$_{3}$, CsSnI$_{3}$, CsYbI$_{3}$, CuNdO$_{3}$, CuPrO$_{3}$, DyCrO$_{3}$, DyCsI$_{3}$, DyFeO$_{3}$, DyGaO$_{3}$, DyMnO$_{3}$, DyNiO$_{3}$, DyScO$_{3}$, DyVO$_{3}$, ErFeO$_{3}$, ErLaO$_{3}$, ErMnO$_{3}$, ErNiO$_{3}$, ErVO$_{3}$, EuFeO$_{3}$, EuHfS$_{3}$, EuInO$_{3}$, EuMnO$_{3}$, EuNiO$_{3}$, EuRhO$_{3}$, EuRuO$_{3}$, EuScO$_{3}$, EuTiO$_{3}$, EuZrO$_{3}$, EuZrS$_{3}$, FeGdO$_{3}$, FeHoO$_{3}$, FeLaO$_{3}$, FeLuO$_{3}$, FeNaF$_{3}$, FeNdO$_{3}$, FePrO$_{3}$, FeTbO$_{3}$, FeTlO$_{3}$, FeTmO$_{3}$, FeYO$_{3}$, FeYbO$_{3}$, GaGdO$_{3}$, GaHoO$_{3}$, GaLaO$_{3}$, GaNdO$_{3}$, GaPrO$_{3}$, GdAlO$_{3}$, GdCrO$_{3}$, GdFeO$_{3}$, GdMnO$_{3}$, GdNiO$_{3}$, GdScO$_{3}$, GdScS$_{3}$, GdTiO$_{3}$, GdVO$_{3}$, GeOBa$_{3}$, H$_{3}$MgNa, HfSrO$_{3}$, HfSrS$_{3}$, HgKF$_{3}$, HoCrO$_{3}$, HoLaO$_{3}$, HoMnO$_{3}$, HoNiO$_{3}$, HoScO$_{3}$, HoVO$_{3}$, INaO$_{3}$, InLaO$_{3}$, InPrO$_{3}$, InRhO$_{3}$, InSmO$_{3}$, IrSrO$_{3}$, KCaF$_{3}$, KMgCl$_{3}$, KMnCl$_{3}$, KMnF$_{3}$, KPdF$_{3}$, LaCrO$_{3}$, LaFeO$_{3}$, LaInO$_{3}$, LaLuO$_{3}$, LaMnO$_{3}$, LaPdO$_{3}$, LaRhO$_{3}$, LaRuO$_{3}$, LaScO$_{3}$, LaTiO$_{3}$, LaTmO$_{3}$, LaVO$_{3}$, LaYO$_{3}$, LaYbO$_{3}$, LaYbS$_{3}$, LiTaO$_{3}$, LuCrO$_{3}$, LuMnO$_{3}$, LuNiO$_{3}$, LuPrO$_{3}$, LuRhO$_{3}$, LuVO$_{3}$, MgNaD$_{3}$, MgNaF$_{3}$, MgSiO$_{3}$, MnNaF$_{3}$, MnNdO$_{3}$, MnPrO$_{3}$, MnSmO$_{3}$, MnTbO$_{3}$, MnTiO$_{3}$, MnTlCl$_{3}$, MnTmO$_{3}$, MnVO$_{3}$, MnYO$_{3}$, MnYbO$_{3}$, NaNbO$_{3}$, NaNiF$_{3}$, NaOsO$_{3}$, NaSbO$_{3}$, NaTaO$_{3}$, NaUO$_{3}$, NaZnF$_{3}$, NbSrO$_{3}$, NdFeO$_{3}$, NdNiO$_{3}$, NdRhO$_{3}$, NdRuO$_{3}$, NdScO$_{3}$, NdTiO$_{3}$, NdVO$_{3}$, NiPbO$_{3}$, NiPrO$_{3}$, NiSmO$_{3}$, NiTlO$_{3}$, NiTmO$_{3}$, NiUS$_{3}$, NiUSe$_{3}$, NiYO$_{3}$, NiYbO$_{3}$, OsSrO$_{3}$, PbCsBr$_{3}$, PbRbBr$_{3}$, PbSrO$_{3}$, PdUSe$_{3}$, PrCrO$_{3}$, PrCsBr$_{3}$, PrFeO$_{3}$, PrGaO$_{3}$, PrRhO$_{3}$, PrRuO$_{3}$, PrScO$_{3}$, PrSrO$_{3}$, PrVO$_{3}$, RbSrCl$_{3}$, RbYbBr$_{3}$, RhSmO$_{3}$, RhSrO$_{3}$, RhTbO$_{3}$, RhUS$_{3}$, RuSrO$_{3}$, RuUS$_{3}$, ScSmO$_{3}$, ScTbO$_{3}$, ScVO$_{3}$, ScYO$_{3}$, SiOBa$_{3}$, SmCrO$_{3}$, SmFeO$_{3}$, SmRhO$_{3}$, SmTiO$_{3}$, SmVO$_{3}$, SnSrO$_{3}$, SrIrO$_{3}$, SrSnO$_{3}$, SrTbO$_{3}$, SrTcO$_{3}$, SrVO$_{3}$, SrZrO$_{3}$, SrZrSe$_{3}$, TbVO$_{3}$, ThRhO$_{3}$, TiYO$_{3}$, TmVO$_{3}$, UVSe$_{3}$, VYO$_{3}$, VYbO$_{3}$, YAlO$_{3}$, YCrO$_{3}$, YCrbO$_{3}$, YFeO$_{3}$, YbAlO$_{3}$, YbCrO$_{3}$
- This is the true ground state of CaTiO$_{3}$. The cubic perovskite structure ($E2_{1}$) is the high-temperature phase.
- The ICSD uses GdFeO$_{3}$ as the prototype for this phase.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Ti I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Ti I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4a) | Ti I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Ti I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Ca I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ca I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Ca I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ca I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{17}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{18}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{19}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8d) | O II |
| $\mathbf{B_{20}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O II |
References
- T. Yamanaka, N. Hirai, and Y. Komatsu, Structure change of Ca$_{1-x}$Sr$_x$TiO$_3$ perovskite with composition and pressure, Am. Mineral. 87, 1183–1189 (2002), doi:10.2138/am-2002-8-917.
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=AB3C_oP20_62_c_cd_a --params=$a,b/a,c/a,x_{2},z_{2},x_{3},z_{3},x_{4},y_{4},z_{4}$