NaMn$_{7}$O$_{12}$ Structure: A7BC12_cI40_204_bc_a_g-001
| Prototype | Mn$_{7}$NaO$_{12}$ |
| AFLOW prototype label | A7BC12_cI40_204_bc_a_g-001 |
| ICSD | 154189 |
| Pearson symbol | cI40 |
| Space group number | 204 |
| Space group symbol | $Im\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A7BC12_cI40_204_bc_a_g-001
--params=$a, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
SrMn$_{7}$O$_{12}$
- This is a double perovskite structure. It is stable above 3GBar and above room temperature, but is metastable under ambient conditions (Gilioli 2005ab). The actual composition of the measured sample is Na$_{0.95}$Mn$_{7.05}$O$_{12}$, with the excess manganese displacing some of the sodium atoms on the (2a) site.
- The (6b) and (6c) sites may be populated by two species of atoms. In that case we get the quaternary form of this structure, prototype CaCu$_{3}$Mn$_{4}$O$_{12}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Na I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (6b) | Mn I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6b) | Mn I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6b) | Mn I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Mn II |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- \frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Mn II |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Mn II |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Mn II |
| $\mathbf{B_{9}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{11}}$ | = | $\left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{12}}$ | = | $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{13}}$ | = | $y_{4} \, \mathbf{a}_{1}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a z_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{14}}$ | = | $- y_{4} \, \mathbf{a}_{1}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a z_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{15}}$ | = | $y_{4} \, \mathbf{a}_{1}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a z_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{16}}$ | = | $- y_{4} \, \mathbf{a}_{1}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a z_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{z}}$ | (24g) | O I |
| $\mathbf{B_{17}}$ | = | $z_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}$ | (24g) | O I |
| $\mathbf{B_{18}}$ | = | $z_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}$ | (24g) | O I |
| $\mathbf{B_{19}}$ | = | $- z_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}$ | (24g) | O I |
| $\mathbf{B_{20}}$ | = | $- z_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}$ | (24g) | O I |
References
- E. Gilioli, G. Calestani, F. Licci, A. Gauzzi, F. Bolzoni, A. Prodi, and M. Marezio, $P-T$ phase diagram and single crystal structural refinement of NaMn$_{7}$O$_{12}$, Solid State Sci. 7, 746–752 (2005), doi:10.1016/j.solidstatesciences.2004.11.020.
Found in
- E. Gilioli, F. Licci, G. Calestani, A. Prodi, A. Gauzzi, and G. Salviati, Crystal growth and structural refinement of NaMn$_{7}$O$_{12}$, Crys. Res. Technol. 40, 1072–1075 (2005), doi:10.1002/crat.200410489.
Prototype Generator
aflow --proto=A7BC12_cI40_204_bc_a_g --params=$a,y_{4},z_{4}$