Stannite (Cu$_{2}$FeSnS$_{4}$, $H2_{6}$) 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 |
| CCDC | 1602107 |
| 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
Ag$_{2}$FeGeS$_{4}$, Ag$_{2}$FeS$_{4}$Sn, Ag$_{2}$FeSnS$_{4}$, Ag$_{2}$GeZnS$_{4}$, Ag$_{2}$KS$_{4}$Sb, Ag$_{2}$SnZnS$_{4}$, Co$_{2}$CuInTe$_{4}$, Cu$_{2}$CdGeSe$_{4}$, Cu$_{2}$CdGeTe$_{4}$, Cu$_{2}$CdSe$_{4}$Sn, Cu$_{2}$CdSiTe$_{4}$, Cu$_{2}$CdSnS$_{4}$, Cu$_{2}$CdSnSe$_{4}$, Cu$_{2}$CdSnTe$_{4}$, Cu$_{2}$CoGeS$_{4}$, Cu$_{2}$CoS$_{4}$Sn, Cu$_{2}$CoSiS$_{4}$, Cu$_{2}$CoSnS$_{4}$, Cu$_{2}$CoSnSe$_{4}$, Cu$_{2}$FeGeS$_{4}$, Cu$_{2}$FeGeSe$_{4}$, Cu$_{2}$FeSiSe$_{4}$, Cu$_{2}$FeSnS$_{4}$, Cu$_{2}$FeSnSe$_{4}$, Cu$_{2}$GeHgS$_{4}$, Cu$_{2}$GeHgSe$_{4}$, Cu$_{2}$GeHgTe$_{4}$, Cu$_{2}$GeMnS$_{4}$, Cu$_{2}$GeZnS$_{4}$, Cu$_{2}$GeZnSe$_{4}$, Cu$_{2}$GeZnTe$_{4}$, Cu$_{2}$HgS$_{4}$Sn, Cu$_{2}$HgSiTe$_{4}$, Cu$_{2}$HgSnS$_{4}$, Cu$_{2}$HgSnSe$_{4}$, Cu$_{2}$HgSnTe$_{4}$, Cu$_{2}$MgSnSe$_{4}$, Cu$_{2}$MgSnTe$_{4}$, Cu$_{2}$MnSnS$_{4}$, Cu$_{2}$MnSnSe$_{4}$, Cu$_{2}$SbZnS$_{4}$, Cu$_{2}$SiZnTe$_{4}$, Cu$_{2}$SnZnS$_{4}$, Cu$_{2}$SnZnSe$_{4}$, Cu$_{2}$SnZnTe$_{4}$, Fe$_{2}$AgGaTe$_{4}$, Fe$_{2}$AlCuS$_{4}$, Fe$_{2}$AlCuSe$_{4}$, Fe$_{2}$AlCuTe$_{4}$, Fe$_{2}$CuGaS$_{4}$, Fe$_{2}$CuGaSe$_{4}$, Fe$_{2}$CuGaTe$_{4}$, Fe$_{2}$CuInS$_{4}$, Fe$_{2}$CuInSe$_{4}$, Fe$_{2}$CuInTe$_{4}$, In$_{2}$CuNaS$_{4}$, Li$_{2}$BaSnS$_{4}$, Mn$_{2}$CuInSe$_{4}$, Ta$_{2}$CuInTe$_{4}$, Zn$_{2}$CuGaS$_{4}$
- Luzonite (Cu$_{3}$AsS$_{4}$) is the ternary form of this structure. The ICSD uses stannite for the structure type for both structures.
- 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.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=A2BC4D_tI16_121_d_a_i_b --params=$a,c/a,x_{4},z_{4}$