Tenorite (CuO, $B26$) Structure: AB_mC8_15_a_e-001
| Prototype | CuO |
| AFLOW prototype label | AB_mC8_15_a_e-001 |
| Strukturbericht designation | $B26$ |
| Mineral name | tenorite |
| ICSD | 16025 |
| CCDC | 752807 |
| Pearson symbol | mC8 |
| Space group number | 15 |
| Space group symbol | $C2/c$ |
| AFLOW prototype command |
aflow --proto=AB_mC8_15_a_e-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{2}$ |
Other compounds with this structure
AgO
- In (Mehl, 2017) we inadvertently used $\beta$ = 120.34° rather than the correct value of 99.54°. We apologize for the error, and correct it here.
- In any case, the AFLOW prototype label protocol rearranges the lattice vectors and shifts the origin, moving the copper atom from the (4c) to the (4a) Wyckoff position.
- Tenorite (CuO) and low-temperature CrS have the same AFLOW prototype label, AB_mC8_15_a_e. 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 | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4a) | Cu I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}c \cos{\beta} \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}c \cos{\beta} \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O I |
References
- S. Åsbrink and N.-J. Norrby, A refinement of the crystal structure of copper(II) oxide with a discussion of some exceptional e.s.d.'s, Acta Crystallogr. Sect. B 26, 8–15 (1970), doi:10.1107/S0567740870001838.
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW library of crystallographic prototypes: part 1, Comput. Mater. Sci. 136, S1–S828 (2017), doi:10.1016/j.commatsci.2017.01.017.
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=AB_mC8_15_a_e --params=$a,b/a,c/a,\beta,y_{2}$