Cs$_{7}$O Structure: A7B_hP24_187_ah2j2kn_j-001
| Prototype | Cs$_{7}$O |
| AFLOW prototype label | A7B_hP24_187_ah2j2kn_j-001 |
| ICSD | 111 |
| Pearson symbol | hP24 |
| Space group number | 187 |
| Space group symbol | $P\overline{6}m2$ |
| AFLOW prototype command |
aflow --proto=A7B_hP24_187_ah2j2kn_j-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}, \allowbreak x_{8}, \allowbreak z_{8}$ |
- This structure is composed of Cs$_{11}$O$_{3}$ molecules, similar to the building blocks of the Cs$_{11}$O$_{3}$ structure, interlaced with cesium atoms which have approximately the same spacing as in bcc-Cs.
- Lattice constant data was given at 150°C, while the atomic positions were given at 175°C.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Cs I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2h) | Cs II |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2h) | Cs II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- \sqrt{3}a x_{3} \,\mathbf{\hat{y}}$ | (3j) | Cs III |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+2 x_{3} \, \mathbf{a}_{2}$ | = | $\frac{3}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (3j) | Cs III |
| $\mathbf{B_{6}}$ | = | $- 2 x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- \frac{3}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (3j) | Cs III |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}$ | = | $- \sqrt{3}a x_{4} \,\mathbf{\hat{y}}$ | (3j) | Cs IV |
| $\mathbf{B_{8}}$ | = | $x_{4} \, \mathbf{a}_{1}+2 x_{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{2}a x_{4} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}$ | (3j) | Cs IV |
| $\mathbf{B_{9}}$ | = | $- 2 x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}$ | = | $- \frac{3}{2}a x_{4} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}$ | (3j) | Cs IV |
| $\mathbf{B_{10}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}$ | = | $- \sqrt{3}a x_{5} \,\mathbf{\hat{y}}$ | (3j) | O I |
| $\mathbf{B_{11}}$ | = | $x_{5} \, \mathbf{a}_{1}+2 x_{5} \, \mathbf{a}_{2}$ | = | $\frac{3}{2}a x_{5} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (3j) | O I |
| $\mathbf{B_{12}}$ | = | $- 2 x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}$ | = | $- \frac{3}{2}a x_{5} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (3j) | O I |
| $\mathbf{B_{13}}$ | = | $x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | Cs V |
| $\mathbf{B_{14}}$ | = | $x_{6} \, \mathbf{a}_{1}+2 x_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{6} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | Cs V |
| $\mathbf{B_{15}}$ | = | $- 2 x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{6} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | Cs V |
| $\mathbf{B_{16}}$ | = | $x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{7} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | Cs VI |
| $\mathbf{B_{17}}$ | = | $x_{7} \, \mathbf{a}_{1}+2 x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{7} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{7} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | Cs VI |
| $\mathbf{B_{18}}$ | = | $- 2 x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{7} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{7} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | Cs VI |
| $\mathbf{B_{19}}$ | = | $x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (6n) | Cs VII |
| $\mathbf{B_{20}}$ | = | $x_{8} \, \mathbf{a}_{1}+2 x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{8} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (6n) | Cs VII |
| $\mathbf{B_{21}}$ | = | $- 2 x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{8} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (6n) | Cs VII |
| $\mathbf{B_{22}}$ | = | $x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (6n) | Cs VII |
| $\mathbf{B_{23}}$ | = | $x_{8} \, \mathbf{a}_{1}+2 x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{8} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (6n) | Cs VII |
| $\mathbf{B_{24}}$ | = | $- 2 x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{8} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (6n) | Cs VII |
References
- A. Simon, Über AlkalimetallâSuboxide. VII. Das metallreichste CäsiumoxidâCs$_{7}$O, Z. Anorganische und Allgemeine Chemie 422, 208–218 (1976), doi:10.1002/zaac.19764220303.
Found in
- T. B. Massalski, H. Okamoto, P. R. Subramanian, and L. Kacprzak, eds., Binary Alloy Phase Diagrams, vol. 2 (ASM International, Materials Park, Ohio, USA, 1990), 2$^n$$^d$ edn. Cd-Ce to Hf-Rb.
Prototype Generator
aflow --proto=A7B_hP24_187_ah2j2kn_j --params=$a,c/a,z_{2},x_{3},x_{4},x_{5},x_{6},x_{7},x_{8},z_{8}$