Kesterite [Cu$_{2}$(Zn,Fe)SnS$_{4}$] Structure: A2B4CD_tI16_82_ac_g_b_d-001
| Prototype | Cu$_{2}$S$_{4}$SnZn |
| AFLOW prototype label | A2B4CD_tI16_82_ac_g_b_d-001 |
| Mineral name | kesterite |
| ICSD | 5096 |
| Pearson symbol | tI16 |
| Space group number | 82 |
| Space group symbol | $I\overline{4}$ |
| AFLOW prototype command |
aflow --proto=A2B4CD_tI16_82_ac_g_b_d-001
--params=$a, \allowbreak c/a, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
Cu$_{2}$ZnSnS$_{4}$
- The kesterite structure is related to the stannite structure, with differences occurring due to the positioning of the Cu atoms (Hall, 1978). The (2b) Wyckoff position is partially occupied with iron and zinc. We label this site Zn.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cu 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 |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | Cu II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2d) | Zn I |
| $\mathbf{B_{5}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8g) | S I |
| $\mathbf{B_{6}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8g) | S I |
| $\mathbf{B_{7}}$ | = | $- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8g) | S I |
| $\mathbf{B_{8}}$ | = | $\left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8g) | S I |
References
- S. Schorr, H.-J. Hoebler, and M. Tovar, A neutron diffraction study of the stannite-kesterite solid solution series, Euro. J. Mineral. 19, 65–73 (2007), doi:10.1127/0935-1221/2007/0019-0065.
- S. Schoor, The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study, Sol. Energy Mater. Sol. Cells 95, 1482–1488 (2011), doi:10.1016/j.solmat.2011.01.002.
Prototype Generator
aflow --proto=A2B4CD_tI16_82_ac_g_b_d --params=$a,c/a,x_{5},y_{5},z_{5}$