Rb$_{3}$Mn$_{2}$Cl$_{7}$ Structure: A7B2C3_tI24_139_aeg_e_be-001
| Prototype | Cl$_{7}$Mn$_{2}$Rb$_{3}$ |
| AFLOW prototype label | A7B2C3_tI24_139_aeg_e_be-001 |
| ICSD | 9491 |
| CCDC | 1594478 |
| Pearson symbol | tI24 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=A7B2C3_tI24_139_aeg_e_be-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}$ |
Other compounds with this structure
Cs$_{3}$Ca$_{2}$Cl$_{7}$, Cs$_{3}$Mg$_{2}$Cl$_{7}$, K$_{3}$Mn$_{2}$Cl$_{7}$, Rb$_{3}$Mn$_{2}$Br$_{7}$
- Quaternary compounds with this structure are listed under the Sr$_{3}$Sc$_{2}$O$_{5}$Cl$_{2}$ prototype. The ICSD list some, but not all, of those structures under the Rb$_{3}$Mn$_{2}$Cl$_{7}$ structure type.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cl I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2b) | Rb I |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Cl II |
| $\mathbf{B_{4}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Cl II |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Mn I |
| $\mathbf{B_{6}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Mn I |
| $\mathbf{B_{7}}$ | = | $z_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Rb II |
| $\mathbf{B_{8}}$ | = | $- z_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Rb II |
| $\mathbf{B_{9}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8g) | Cl III |
| $\mathbf{B_{10}}$ | = | $z_{6} \, \mathbf{a}_{1}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (8g) | Cl III |
| $\mathbf{B_{11}}$ | = | $- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8g) | Cl III |
| $\mathbf{B_{12}}$ | = | $- z_{6} \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (8g) | Cl III |
References
- M. Amit, A. Horowitz, and J. Makovsky, Crystal Structure of Rb$_{2}$CoCl$_{4}$ and Rb$_{3}$Mn$_{2}$Cl$_{7}$, Israel J. Chem. 10, 715–719 (1972), doi:10.1002/ijch.197200070.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A7B2C3_tI24_139_aeg_e_be --params=$a,c/a,z_{3},z_{4},z_{5},z_{6}$