Room Temperature GaMo$_{4}$S$_{8}$ Structure: AB4C8_cF52_216_a_e_2e-001
| Prototype | GaMo$_{4}$S$_{8}$ |
| AFLOW prototype label | AB4C8_cF52_216_a_e_2e-001 |
| ICSD | 49566 |
| Pearson symbol | cF52 |
| Space group number | 216 |
| Space group symbol | $F\overline{4}3m$ |
| AFLOW prototype command |
aflow --proto=AB4C8_cF52_216_a_e_2e-001
--params=$a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
AlMo$_{4}$S$_{8}$, Co(Mo$_{2}$Re$_{2}$)S$_{8}$, Fe(Mo$_{2}$Re$_{2}$)S$_{8}$, GaMo$_{4}$S$_{4}$Te$_{4}$, GaMo$_{4}$S$_{8}$, GaMo$_{4}$Se$_{4}$Te$_{4}$, GaMo$_{4}$Se$_{8}$, GaMo$_{4}$Te$_{8}$, GaNb$_{4}$S$_{8}$, GaNb$_{4}$Se$_{8}$, GaNb$_{4}$Te$_{8}$, GaRe$_{4}$S$_{8}$, GaRe$_{4}$Se$_{8}$, GaRe$_{4}$Te$_{8}$, GaTa$_{4}$S$_{8}$, GaTa$_{4}$Se$_{8}$, GaTa$_{4}$Te$_{8}$, GaV$_{4}$S$_{8}$, GaV$_{4}$Se$_{8}$, GaV$_{4}$Te$_{8}$, GeMo$_{4}$S$_{8}$, GeMo$_{4}$Se$_{8}$, GeMo$_{4}$Te$_{8}$, GeNb$_{4}$S$_{8}$, GeNb$_{4}$Se$_{8}$, GeNb$_{4}$Te$_{8}$, GeRe$_{4}$S$_{8}$, GeRe$_{4}$Se$_{8}$, GeRe$_{4}$Te$_{8}$, GeTa$_{4}$S$_{8}$, GeTa$_{4}$Se$_{8}$, GeTa$_{4}$Te$_{8}$, GeV$_{4}$S$_{8}$, GeV$_{4}$Se$_{8}$, GeV$_{4}$Te$_{8}$, LaMo$_{4}$S$_{8}$, Ni(Mo$_{2}$Re$_{2}$)S$_{8}$, Zn(Mo$_{2}$Re$_{2}$)S$_{8}$
- This is the room temperature structure. Below 45K GaMo$_{4}$S$_{8}$ transforms into a rhombohedral structure.
- (Ben Yaich, 1984) do not give the lattice constant for GaMo$_{4}$S$_{8}$. We infer it from their interatomic distances and obtain a value of a = 9.7294Å. The ICSD entry uses a = 9.74Å.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Ga I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (16e) | Mo I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}- 3 x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (16e) | Mo I |
| $\mathbf{B_{4}}$ | = | $x_{2} \, \mathbf{a}_{1}- 3 x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (16e) | Mo I |
| $\mathbf{B_{5}}$ | = | $- 3 x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (16e) | Mo I |
| $\mathbf{B_{6}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (16e) | S I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- 3 x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (16e) | S I |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}- 3 x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (16e) | S I |
| $\mathbf{B_{9}}$ | = | $- 3 x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (16e) | S I |
| $\mathbf{B_{10}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (16e) | S II |
| $\mathbf{B_{11}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- 3 x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (16e) | S II |
| $\mathbf{B_{12}}$ | = | $x_{4} \, \mathbf{a}_{1}- 3 x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (16e) | S II |
| $\mathbf{B_{13}}$ | = | $- 3 x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (16e) | S II |
References
- H. B. Yaich, J. C. Jegaden, M. P. R. Chevrel, M. Sergent, A. Berton, J. Chaussy, A. K. Rastogi, and R. Tournier, Nouveaux chalcogenures mixtes GaMo$_{4}$(XX′)$_{8}$ (X =S, Se, Te) à clusters tetraedriques Mo$_{4}$, J. Solid State Chem. 51, 212–217 (1984), doi:10.1016/0022-4596(84)90336-0.
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
Prototype Generator
aflow --proto=AB4C8_cF52_216_a_e_2e --params=$a,x_{2},x_{3},x_{4}$