KCuZrS$_{3}$ Structure: ABC3D_oC24_63_c_c_cf_a-001
| Prototype | CuKS$_{3}$Zr |
| AFLOW prototype label | ABC3D_oC24_63_c_c_cf_a-001 |
| ICSD | 80624 |
| Pearson symbol | oC24 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=ABC3D_oC24_63_c_c_cf_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak y_{4}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
BaCuYSe$_{3}$, Ba$_{0.5}$CuZrSe$_{3}$, KCuZrSe$_{3}$, KCuZrTe$_{3}$, Sr$_{0.5}$CuZrSe$_{3}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Zr I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Zr I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Cu I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Cu I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | K I |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | K I |
| $\mathbf{B_{7}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{8}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{9}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{10}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{11}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{12}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8f) | S II |
References
- M. F. Mansuetto, P. M. Keane, and J. A. Ibers, Synthesis, structure, and conductivity of the new group IV chalcogenides, KCuZrQ$_{3}$ (Q = S, Se, Te), J. Solid State Chem. 101, 257–264 (1992), doi:10.1016/0022-4596(92)90182-U.
Found in
- S. Maier, J. Prakash, D. Berthebaud, O. Perez, S. Bobev, and F. Gascoin, Crystal structures of the four new quaternary copper(I)-selenides A$_{0.5}$CuZrSe$_{3}$ and ACuYSe$_{3}$ (A=Sr, Ba), J. Solid State Chem. 242, 14–20 (2016), doi:10.1016/j.jssc.2016.06.023.
Prototype Generator
aflow --proto=ABC3D_oC24_63_c_c_cf_a --params=$a,b/a,c/a,y_{2},y_{3},y_{4},y_{5},z_{5}$