Tolbachite (CuCl$_{2}$) Structure: A2B_mC6_12_i_a-001
| Prototype | Cl$_{2}$Cu |
| AFLOW prototype label | A2B_mC6_12_i_a-001 |
| Mineral name | tolbachite |
| ICSD | 66645 |
| Pearson symbol | mC6 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=A2B_mC6_12_i_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
CuBr$_{2}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cu I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Cl I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Cl I |
References
- P. C. Burns and F. C. Hawthorne, Tolbachite, CuCl$^{2+}$, the first example of Cu$_{2}$ octahedrally coordinated by Cl$^{-}$, American Mineralogist 78, 187–189 (1993).
Prototype Generator
aflow --proto=A2B_mC6_12_i_a --params=$a,b/a,c/a,\beta,x_{2},z_{2}$