γ-SrIrO$_{3}$ Double Perovskite Structure: AB3C_tP10_123_g_abi_cd-001
| Prototype | IrSrO$_{3}$ |
| AFLOW prototype label | AB3C_tP10_123_g_abi_cd-001 |
| Pearson symbol | tP10 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB3C_tP10_123_g_abi_cd-001
--params=$a, \allowbreak c/a, \allowbreak z_{5}, \allowbreak z_{6}$ |
- The structural transitions in SrIrO$_{3}$ are less certain than for other perovskites.
- The ground state is usually believed to be monoclinic with space group $C2/c$ #15, however
- (Schmalle, 1990) found a somewhat disordered room temperature cubic phase.
- (Longo, 1971) found that to the right of a line from (700$^\circ$C, 5GPa) to (1650$^\circ$, 2GPa) there is a transformation to the orthorhombic CaTiO$_{3}$ structure, but
- (Wang, 2024) found a tetragonal double perovskite structure formed at 1400$^\circ$C and 6GPa (this structure), well into the range where (Longo, 1971) found the orthorhombic structure. This structure is very close to cubic perovskite ($E2_{1}$), which may well be the structure found at higher pressures and temperatures.
- The Greek letters used to designate the phase are arbitrarily assigned in the order of the first publication describing the phases.
- (Wang, 2024) found the current structure to be metastable under ambient conditions and made their structureal measurements at room temperature.
- When c = 2 a and z$_{4}$ = z$_{5}$ = 1/4 this becomes the cubic perovskite ($E2_{1}$) structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | O II |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (1c) | Sr I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | Sr II |
| $\mathbf{B_{5}}$ | = | $z_{5} \, \mathbf{a}_{3}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (2g) | Ir I |
| $\mathbf{B_{6}}$ | = | $- z_{5} \, \mathbf{a}_{3}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (2g) | Ir I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O III |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O III |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O III |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O III |
References
- H. Wang, A. de la Torre, J. T. Race, Q. Wang, J. P. C. Ruff, P. M. Woodward, K. W. Plumb, D. Walker, and W. Xie, Pseudosymmetry in Tetragonal Perovskite SrIrO$_{3}$ Synthesized under High Pressure, ACS App. Electron. Mater. 6, 6820–6825 (2024), doi:10.1021/acsaelm.4c01214.
- H. Schmalle, C. Gurtner, H. R. Oswald, and A. Reller, The crystal structure of SrIrO$_{3}$, Z. Krystallogr. 191, 239–247 (1990), doi:10.1524/zkri.1990.191.14.239.
- J. M. Longo, J. A. Kafalas, and R. Arnott, Structure and properties of the high and low pressure forms of SrIrO$_{3}$, J. Solid State Chem. 3, 174–179 (1971), doi:10.1016/0022-4596(71)90022-3.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=AB3C_tP10_123_g_abi_cd --params=$a,c/a,z_{5},z_{6}$