α-CuAlCl$_{4}$ Structure: AB4C_tP12_112_b_n_e-001
| Prototype | AlCl$_{4}$Cu |
| AFLOW prototype label | AB4C_tP12_112_b_n_e-001 |
| ICSD | 165608 |
| CCDC | 121550 |
| Pearson symbol | tP12 |
| Space group number | 112 |
| Space group symbol | $P\overline{4}2c$ |
| AFLOW prototype command |
aflow --proto=AB4C_tP12_112_b_n_e-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
α-CuAlBr$_{4}$, α-CuAlCl$_{2}$Br$_{2}$, α-CuAlCl$_{3}$Br, α-CuAlClBr$_{3}$, α-CuGaBr$_{4}$, α-CuGaCl$_{4}$
- This is the ground state structure of CuAlCl$_{4}$. There is also a metastable orthorhombic $\beta$–CuAlCl$_{4}$ structure.
- The lattice parameters and coordinates of the Wyckoff positions have been inferred from the distance and angular data in (Martin, 1998).
- The ICSD entry from (Martin, 1998) refers to the related compound $\alpha$–CuAlBr$_{4}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2b) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2b) | Al I |
| $\mathbf{B_{3}}$ | = | $0$ | = | $0$ | (2e) | Cu I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | Cu I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{7}}$ | = | $y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{8}}$ | = | $- y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{9}}$ | = | $- x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{10}}$ | = | $x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{11}}$ | = | $- y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8n) | Cl I |
| $\mathbf{B_{12}}$ | = | $y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8n) | Cl I |
References
- J. D. Martin, B. R. Leafblad, R. M. Sullivan, and P. D. Boyle, α- and β-CuAlCl$_{4}$: Framework Construction Using Corner-Shared Tetrahedral Metal-Halide Building Blocks 37, 1341–1346 (1998), doi:10.1021/ic971148v.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
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=AB4C_tP12_112_b_n_e --params=$a,c/a,x_{3},y_{3},z_{3}$