Sr$_{2}$CuGaSO$_{3}$: ABC3DE2_tP16_129_a_c_cf_c_2c-001
| Prototype | CuGaO$_{3}$SSr$_{2}$ |
| AFLOW prototype label | ABC3DE2_tP16_129_a_c_cf_c_2c-001 |
| ICSD | 83630 |
| CCDC | 1643670 |
| Pearson symbol | tP16 |
| Space group number | 129 |
| Space group symbol | $P4/nmm$ |
| AFLOW prototype command |
aflow --proto=ABC3DE2_tP16_129_a_c_cf_c_2c-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak z_{7}$ |
Other compounds with this structure
Ba$_{2}$CuCoSO$_{3}$, Ba$_{2}$CuMnSO$_{3}$, Ba$_{2}$CuZnSO$_{3}$, Sr$_{2}$CuCoSO$_{3}$, Sr$_{2}$CuMnSO$_{3}$, Sr$_{2}$CuZnSO$_{3}$, Sr$_{2}$FeAsVO$_{3}$
- (Zhu, 1997) says this is isostructural with Sr$_{2}$Mn${3}$As$_{2}$O$_{2}$, but this is not obvious to us.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (2a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (2a) | Cu I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Ga I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Ga I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2c) | O I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2c) | O I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2c) | S I |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2c) | S I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (2c) | Sr I |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (2c) | Sr I |
| $\mathbf{B_{11}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (2c) | Sr II |
| $\mathbf{B_{12}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (2c) | Sr II |
| $\mathbf{B_{13}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (4f) | O II |
| $\mathbf{B_{14}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (4f) | O II |
| $\mathbf{B_{15}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (4f) | O II |
| $\mathbf{B_{16}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (4f) | O II |
References
- W. J. Zhu and P. H. Hor, Sr$_{2}$CuGaO$_{3}$S, a Rare Example of Square Pyramidal Gallium, Inorg. Chem. 36, 3576–3577 (1997), doi:10.1021/ic970322c.
Found in
- Inorganic Crystal Structure Database. Entry 83630 (Sr2CuGaSO3).
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=ABC3DE2_tP16_129_a_c_cf_c_2c --params=$a,c/a,z_{2},z_{3},z_{4},z_{5},z_{6},z_{7}$