TlAlF$_{4}$ ($H0_{8}$) Structure: AB4C_tP6_123_b_eg_c-001
| Prototype | AlF$_{4}$Tl |
| AFLOW prototype label | AB4C_tP6_123_b_eg_c-001 |
| Strukturbericht designation | $H0_{8}$ |
| ICSD | 25615 |
| CCDC | 1601265 |
| Pearson symbol | tP6 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB4C_tP6_123_b_eg_c-001
--params=$a, \allowbreak c/a, \allowbreak z_{4}$ |
Other compounds with this structure
β-RbFeF$_{4}$, CsFeF$_{4}$, KAlF$_{4}$, RbAlF$_{4}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (1c) | Tl I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | F I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | F I |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{3}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (2g) | F II |
| $\mathbf{B_{6}}$ | = | $- z_{4} \, \mathbf{a}_{3}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (2g) | F II |
References
- C. Brosset, Herstellung und Kristallbau der Verbindungen TlAlF$_{4}$ und Tl$_{2}$AlF$_{5}$, Z. Anorganische und Allgemeine Chemie 235, 139–147 (1937), doi:10.1002/zaac.19372350119.
Found in
- A. Pabst, A Structural Classification of Fluoaluminates, Am. Mineral. 35, 149–165 (1950).
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=AB4C_tP6_123_b_eg_c --params=$a,c/a,z_{4}$