BiGaO$_{3}$ Structure: ABC3_oP20_54_e_d_cf-001
| Prototype | BiGaO$_{3}$ |
| AFLOW prototype label | ABC3_oP20_54_e_d_cf-001 |
| ICSD | 171709 |
| CCDC | 1686909 |
| Pearson symbol | oP20 |
| Space group number | 54 |
| Space group symbol | $Pcca$ |
| AFLOW prototype command |
aflow --proto=ABC3_oP20_54_e_d_cf-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
- The lattice constants for this structure are from (Yusa, 2009), measured at 3.2 GPa. The authors did not give the atomic positions. These are taken from (Belik, 2006) at ambient pressure and temperature and are assumed to be similar to those at higher pressure.
- The ICSD entry is from (Belik, 2006).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{3}}$ | = | $- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{2} \,\mathbf{\hat{z}}$ | (4d) | Ga I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4d) | Ga I |
| $\mathbf{B_{7}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (4d) | Ga I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4d) | Ga I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Bi I |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4e) | Bi I |
| $\mathbf{B_{11}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Bi I |
| $\mathbf{B_{12}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4e) | Bi I |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{17}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{18}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{19}}$ | = | $x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{20}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O II |
References
- H. Yusa, A. A. Belik, E. Takayama-Muromachi, N. Hirao, and Y. Ohishi, High-pressure phase transitions in BiMO$_{3}$ (M=Al, Ga, and In): In situ x-ray diffraction and Raman scattering experiments, Phys. Rev. B 80, 214103 (2009), doi:10.1103/PhysRevB.80.214103.
- A. A. Belik, T. Wuernisha, T. Kamiyama, K. Mori, M. Maie, T. Nagai, Y. Matsui, and E. Takayama-Muromachi, High-Pressure Synthesis, Crystal Structures, and Properties of Perovskite-like BiAlO$_{3}$ and Pyroxene-like BiGaO$_{3}$, Chem. Mater. 18, 133–139 (2006), doi:10.1021/cm052020b.
Found in
- P. Villars, BiGaO$_{3}$ (GaBiO$_{3}$ orth) Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=ABC3_oP20_54_e_d_cf --params=$a,b/a,c/a,y_{1},z_{2},z_{3},x_{4},y_{4},z_{4}$