Calaverite (AuTe$_{2}$, $C34$) Structure: AB2_mC6_12_a_i-001
| Prototype | AuTe$_{2}$ |
| AFLOW prototype label | AB2_mC6_12_a_i-001 |
| Strukturbericht designation | $C34$ |
| Mineral name | calaverite |
| ICSD | 72434 |
| CCDC | 1633294 |
| Pearson symbol | mC6 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=AB2_mC6_12_a_i-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
Au$_{10}$Se$_{3}$Te$_{17}$
- This structure was given the $C34$ designation by (Gottfried, 1937). (Pertlik, 1984) put calverite in space group $Pc$ #7.
- AuTe$_{2}$ can also be found as krennerite ($C46$).
- $C34$ Calverite (this structure), $\alpha$–HgO2, and NiO$_{2}$ have the same AFLOW prototype label, AB2_mC6_12_a_i. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Au 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) | Te 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) | Te I |
References
- K. Reithmayer, W. Steurer, H. Schulz, and J. L. de Boer, High-pressure single-crystal structure study on calaverite, AuTe$_2$, Acta Crystallogr. Sect. B 49, 6–11 (1993), doi:10.1107/S0108768192007286.
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- F. Pertlik, Kristallchemie natülicher Telluride III: Die Kristallstruktur des Minerals Calaverit, AuTe$_2$, Z. Kristallogr. 169, 227–236 (1984), doi:10.1524/zkri.1984.169.1-4.227.
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=AB2_mC6_12_a_i --params=$a,b/a,c/a,\beta,x_{2},z_{2}$