NaMn7O12 Structure : A7BC12_cI40_204_bc_a_g
| Prototype | : | Mn7NaO12 |
| AFLOW prototype label | : | A7BC12_cI40_204_bc_a_g |
| Strukturbericht designation | : | None |
| Pearson symbol | : | cI40 |
| Space group number | : | 204 |
| Space group symbol | : | $Im\bar{3}$ |
| AFLOW prototype command | : | aflow --proto=A7BC12_cI40_204_bc_a_g --params=$a$,$y_{4}$,$z_{4}$ |
Other compounds with this structure
- CaCu3Ge4O12 and CaCu3Mn4O12
- This is a double perovskite structure, and is only stable above 3 Gbar and above room temperature, but it is metastable under ambient conditions (Gilioli, 2005ab). The actual composition of the measured sample is Na0.95Mn7.05O12, with the excess manganese displacing some of the sodium atoms on the ($2a$) site.
Body-centered Cubic primitive vectors:
\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, a \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, a \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, a \, \mathbf{\hat{z}} \\ \end{array} \]
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \text{Na} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} & \left(6b\right) & \text{Mn I} \\ \mathbf{B}_{3} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} & \left(6b\right) & \text{Mn I} \\ \mathbf{B}_{4} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{2}a \, \mathbf{\hat{z}} & \left(6b\right) & \text{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}} & \left(8c\right) & \text{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}} & \left(8c\right) & \text{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}} & \left(8c\right) & \text{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}} & \left(8c\right) & \text{Mn II} \\ \mathbf{B}_{9} & = & \left(y_{4}+z_{4}\right) \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2} + y_{4} \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{y}} + z_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{10} & = & \left(-y_{4}+z_{4}\right) \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2}-y_{4} \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{y}} + z_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{11} & = & \left(y_{4}-z_{4}\right) \, \mathbf{a}_{1}-z_{4} \, \mathbf{a}_{2} + y_{4} \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{y}}-z_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{12} & = & \left(-y_{4}-z_{4}\right) \, \mathbf{a}_{1}-z_{4} \, \mathbf{a}_{2}-y_{4} \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{y}}-z_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{13} & = & y_{4} \, \mathbf{a}_{1} + \left(y_{4}+z_{4}\right) \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & z_{4}a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{14} & = & -y_{4} \, \mathbf{a}_{1} + \left(-y_{4}+z_{4}\right) \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & z_{4}a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{15} & = & y_{4} \, \mathbf{a}_{1} + \left(y_{4}-z_{4}\right) \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & -z_{4}a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{16} & = & -y_{4} \, \mathbf{a}_{1} + \left(-y_{4}-z_{4}\right) \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & -z_{4}a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{z}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{17} & = & z_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + \left(y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}} + z_{4}a \, \mathbf{\hat{y}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{18} & = & z_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(-y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}} + z_{4}a \, \mathbf{\hat{y}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{19} & = & -z_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + \left(y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}}-z_{4}a \, \mathbf{\hat{y}} & \left(24g\right) & \text{O} \\ \mathbf{B}_{20} & = & -z_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(-y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}}-z_{4}a \, \mathbf{\hat{y}} & \left(24g\right) & \text{O} \\ \end{array} \]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 NaMn7O12, 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 NaMn7O12, Cryst. Res. Technol. 40, 1072–1075 (2005), doi:10.1002/crat.200410489.