Co$_{9}$S$_{8}$ ($D8_{9}$) Structure: A9B8_cF68_225_af_ce-001
| Prototype | Co$_{9}$S$_{8}$ |
| AFLOW prototype label | A9B8_cF68_225_af_ce-001 |
| Strukturbericht designation | $D8_{9}$ |
| ICSD | 23929 |
| Pearson symbol | cF68 |
| Space group number | 225 |
| Space group symbol | $Fm\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A9B8_cF68_225_af_ce-001
--params=$a, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
(Fe, Ni)$_{9}$S$_{8}$ (pentlandite), Co$_{9}$Se$_{8}$, Co$_{8}$FeS$_{8}$, Co$_{8}$NiS$_{8}$, Co$_{8}$PdS$_{8}$, Co$_{8}$RhS$_{8}$, Co$_{8}$RuS$_{8}$, Fe$_{4}$Ni$_{4}$PdS$_{8}$, Fe$_{4}$Ni$_{4}$RhS$_{8}$, Fe$_{4}$Ni$_{4}$RuS$_{8}$
- (Geller,1962) placed the first Co atom at the (4b) Wyckoff position. We have shifted this to the origin, the (4a) Wyckoff position.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Co I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (24e) | S II |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (24e) | S II |
| $\mathbf{B_{6}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{y}}$ | (24e) | S II |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{y}}$ | (24e) | S II |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{z}}$ | (24e) | S II |
| $\mathbf{B_{9}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{z}}$ | (24e) | S II |
| $\mathbf{B_{10}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{11}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- 3 x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{12}}$ | = | $x_{4} \, \mathbf{a}_{1}- 3 x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{13}}$ | = | $- 3 x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{14}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+3 x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{16}}$ | = | $- x_{4} \, \mathbf{a}_{1}+3 x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
| $\mathbf{B_{17}}$ | = | $3 x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (32f) | Co II |
References
- S. Geller, Refinement of the crystal structure of Co$_{9}$S$_{8}$, Acta Cryst. 15, 1195–1198 (1962), doi:10.1107/S0365110X62003187.
Prototype Generator
aflow --proto=A9B8_cF68_225_af_ce --params=$a,x_{3},x_{4}$