Carbonyl Sulphide (COS, F0$_{2}$) Structure: ABC_hR3_160_a_a_a-001
| Prototype | COS |
| AFLOW prototype label | ABC_hR3_160_a_a_a-001 |
| Strukturbericht designation | $F0_{2}$ |
| ICSD | 33540 |
| CCDC | 1606303 |
| Pearson symbol | hR3 |
| Space group number | 160 |
| Space group symbol | $R3m$ |
| AFLOW prototype command |
aflow --proto=ABC_hR3_160_a_a_a-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}$ |
- (Overell, 1982) does not explicitly give the Wyckoff positions. We infer them from the C-O and C-S bond lengths. The experimental data was obtained at 90 K.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (1a) | C I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (1a) | O I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (1a) | S I |
References
- J. S. W. Overell, G. S. Pawley, and B. M. Powell, Powder refinement of carbonyl sulphide, Acta Crystallogr. Sect. B 38, 1121–1123 (1982), doi:10.1107/S0567740882005111.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=ABC_hR3_160_a_a_a --params=$a,c/a,x_{1},x_{2},x_{3}$