Stannite (Cu$_{2}$FeS$_{4}$Sn, $H2_{6}$) Structure: A2BC4D_tI16_121_d_a_i_b-001
| Prototype | Cu$_{2}$FeS$_{4}$Sn |
| AFLOW prototype label | A2BC4D_tI16_121_d_a_i_b-001 |
| Strukturbericht designation | $H2_{6}$ |
| Mineral name | stannite |
| ICSD | 26721 |
| Pearson symbol | tI16 |
| Space group number | 121 |
| Space group symbol | $I\overline{4}2m$ |
| AFLOW prototype command |
aflow --proto=A2BC4D_tI16_121_d_a_i_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Cu$_{2}$CdSe$_{4}$Sn, Cu$_{2}$CoS$_{4}$Sn, Cu$_{2}$GeHgS$_{4}$, Cu$_{2}$HgS$_{4}$Sn, Ag$_{2}$FeS$_{4}$Sn, Ag$_{2}$KS$_{4}$Sb
- If $c=2a$, $x=1/4$, and $z=3/8$, the atoms are on the sites of the diamond ($A4$) structure. If, in addition, the Cu, Fe, and Sn atoms are replaced by a single atom type the crystal reduces to the zincblende ($B3$) structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2b) | Sn I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4d) | Cu I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4d) | Cu I |
| $\mathbf{B_{5}}$ | = | $\left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+2 x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8i) | S I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- 2 x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8i) | S I |
| $\mathbf{B_{7}}$ | = | $- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8i) | S I |
| $\mathbf{B_{8}}$ | = | $\left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8i) | S I |
References
- L. O. Brockway, The Crystal Structure of Stannite, Cu$_2$FeSnS$_4$, Z. Kristallogr. 89, 434–441 (1934), doi:10.1524/zkri.1934.89.1.434.
Prototype Generator
aflow --proto=A2BC4D_tI16_121_d_a_i_b --params=$a,c/a,x_{4},z_{4}$