Triclinic BiMn$_{7}$O$_{12}$ Structure: AB7C12_aP20_1_a_7a_12a-001
| Prototype | BiMn$_{7}$O$_{12}$ |
| AFLOW prototype label | AB7C12_aP20_1_a_7a_12a-001 |
| ICSD | 24447 |
| CCDC | 1527727 |
| Pearson symbol | aP20 |
| Space group number | 1 |
| Space group symbol | $P1$ |
| AFLOW prototype command |
aflow --proto=AB7C12_aP20_1_a_7a_12a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \alpha, \allowbreak \beta, \allowbreak \gamma, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}, \allowbreak x_{15}, \allowbreak y_{15}, \allowbreak z_{15}, \allowbreak x_{16}, \allowbreak y_{16}, \allowbreak z_{16}, \allowbreak x_{17}, \allowbreak y_{17}, \allowbreak z_{17}, \allowbreak x_{18}, \allowbreak y_{18}, \allowbreak z_{18}, \allowbreak x_{19}, \allowbreak y_{19}, \allowbreak z_{19}, \allowbreak x_{20}, \allowbreak y_{20}, \allowbreak z_{20}$ |
- As with all rare-earth quadruple perovskite manganites ( RMn$_{7}$O$_{12}$) undergoes a series of phase transitions with increasing temperature (Behr, 2023):
- Below 290K it is in this triclinic BiMn$_{7}$O$_{12}$ structure.
- Between 290 and 460K it is in the monoclinic BiMn$_{7}$O$_{12}$ structure.
- Between 460 and 608K it is in the monoclinic PrMn$_{7}$O$_{12}$ structure.
- Above 608K it is in the parent cubic NaMn$_{7}$O$_{12}$ structure.
- The primitive unit cell for this structure is nearly body-centered cubic ($a ≈ b ≈ c, \alpha ≈ \beta ≈ \gamma ≈ \cos^{-1}(-1/3)$, and (S{\l}awi\'{n}ski, 2017) present it in the body-centered $I1$ setting of space group #1. The ICSD entry is transformed into the standard $P1$ setting, so we use that data.
- The location of the origin for triclinic space groups is completely arbitrary. (S{\l}awi\'{n}ski, 2017) choose to put the bismuth atom at the origin.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \cos{\gamma} \,\mathbf{\hat{x}}+b \sin{\gamma} \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c_{x} \,\mathbf{\hat{x}}+c_{y} \,\mathbf{\hat{y}}+c_{z} \,\mathbf{\hat{z}}\\c_{x} & = & c \cos{\beta} \\ c_{y} & = & c (\cos{\alpha} - \cos{\beta}\cos{\gamma}) / {\sin{\gamma}} \\ c_{z} & = & \sqrt{c^2 - c_{x}^2- c_{y}^2}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\left(a x_{1} + b y_{1} \cos{\gamma} + c_{x} z_{1}\right) \,\mathbf{\hat{x}}+\left(b y_{1} \sin{\gamma} + c_{y} z_{1}\right) \,\mathbf{\hat{y}}+c_{z} z_{1} \,\mathbf{\hat{z}}$ | (1a) | Bi I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + b y_{2} \cos{\gamma} + c_{x} z_{2}\right) \,\mathbf{\hat{x}}+\left(b y_{2} \sin{\gamma} + c_{y} z_{2}\right) \,\mathbf{\hat{y}}+c_{z} z_{2} \,\mathbf{\hat{z}}$ | (1a) | Mn I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + b y_{3} \cos{\gamma} + c_{x} z_{3}\right) \,\mathbf{\hat{x}}+\left(b y_{3} \sin{\gamma} + c_{y} z_{3}\right) \,\mathbf{\hat{y}}+c_{z} z_{3} \,\mathbf{\hat{z}}$ | (1a) | Mn II |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + b y_{4} \cos{\gamma} + c_{x} z_{4}\right) \,\mathbf{\hat{x}}+\left(b y_{4} \sin{\gamma} + c_{y} z_{4}\right) \,\mathbf{\hat{y}}+c_{z} z_{4} \,\mathbf{\hat{z}}$ | (1a) | Mn III |
| $\mathbf{B_{5}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + b y_{5} \cos{\gamma} + c_{x} z_{5}\right) \,\mathbf{\hat{x}}+\left(b y_{5} \sin{\gamma} + c_{y} z_{5}\right) \,\mathbf{\hat{y}}+c_{z} z_{5} \,\mathbf{\hat{z}}$ | (1a) | Mn IV |
| $\mathbf{B_{6}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + b y_{6} \cos{\gamma} + c_{x} z_{6}\right) \,\mathbf{\hat{x}}+\left(b y_{6} \sin{\gamma} + c_{y} z_{6}\right) \,\mathbf{\hat{y}}+c_{z} z_{6} \,\mathbf{\hat{z}}$ | (1a) | Mn V |
| $\mathbf{B_{7}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + b y_{7} \cos{\gamma} + c_{x} z_{7}\right) \,\mathbf{\hat{x}}+\left(b y_{7} \sin{\gamma} + c_{y} z_{7}\right) \,\mathbf{\hat{y}}+c_{z} z_{7} \,\mathbf{\hat{z}}$ | (1a) | Mn VI |
| $\mathbf{B_{8}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + b y_{8} \cos{\gamma} + c_{x} z_{8}\right) \,\mathbf{\hat{x}}+\left(b y_{8} \sin{\gamma} + c_{y} z_{8}\right) \,\mathbf{\hat{y}}+c_{z} z_{8} \,\mathbf{\hat{z}}$ | (1a) | Mn VII |
| $\mathbf{B_{9}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\left(a x_{9} + b y_{9} \cos{\gamma} + c_{x} z_{9}\right) \,\mathbf{\hat{x}}+\left(b y_{9} \sin{\gamma} + c_{y} z_{9}\right) \,\mathbf{\hat{y}}+c_{z} z_{9} \,\mathbf{\hat{z}}$ | (1a) | O I |
| $\mathbf{B_{10}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\left(a x_{10} + b y_{10} \cos{\gamma} + c_{x} z_{10}\right) \,\mathbf{\hat{x}}+\left(b y_{10} \sin{\gamma} + c_{y} z_{10}\right) \,\mathbf{\hat{y}}+c_{z} z_{10} \,\mathbf{\hat{z}}$ | (1a) | O II |
| $\mathbf{B_{11}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\left(a x_{11} + b y_{11} \cos{\gamma} + c_{x} z_{11}\right) \,\mathbf{\hat{x}}+\left(b y_{11} \sin{\gamma} + c_{y} z_{11}\right) \,\mathbf{\hat{y}}+c_{z} z_{11} \,\mathbf{\hat{z}}$ | (1a) | O III |
| $\mathbf{B_{12}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\left(a x_{12} + b y_{12} \cos{\gamma} + c_{x} z_{12}\right) \,\mathbf{\hat{x}}+\left(b y_{12} \sin{\gamma} + c_{y} z_{12}\right) \,\mathbf{\hat{y}}+c_{z} z_{12} \,\mathbf{\hat{z}}$ | (1a) | O IV |
| $\mathbf{B_{13}}$ | = | $x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $\left(a x_{13} + b y_{13} \cos{\gamma} + c_{x} z_{13}\right) \,\mathbf{\hat{x}}+\left(b y_{13} \sin{\gamma} + c_{y} z_{13}\right) \,\mathbf{\hat{y}}+c_{z} z_{13} \,\mathbf{\hat{z}}$ | (1a) | O V |
| $\mathbf{B_{14}}$ | = | $x_{14} \, \mathbf{a}_{1}+y_{14} \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $\left(a x_{14} + b y_{14} \cos{\gamma} + c_{x} z_{14}\right) \,\mathbf{\hat{x}}+\left(b y_{14} \sin{\gamma} + c_{y} z_{14}\right) \,\mathbf{\hat{y}}+c_{z} z_{14} \,\mathbf{\hat{z}}$ | (1a) | O VI |
| $\mathbf{B_{15}}$ | = | $x_{15} \, \mathbf{a}_{1}+y_{15} \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ | = | $\left(a x_{15} + b y_{15} \cos{\gamma} + c_{x} z_{15}\right) \,\mathbf{\hat{x}}+\left(b y_{15} \sin{\gamma} + c_{y} z_{15}\right) \,\mathbf{\hat{y}}+c_{z} z_{15} \,\mathbf{\hat{z}}$ | (1a) | O VII |
| $\mathbf{B_{16}}$ | = | $x_{16} \, \mathbf{a}_{1}+y_{16} \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ | = | $\left(a x_{16} + b y_{16} \cos{\gamma} + c_{x} z_{16}\right) \,\mathbf{\hat{x}}+\left(b y_{16} \sin{\gamma} + c_{y} z_{16}\right) \,\mathbf{\hat{y}}+c_{z} z_{16} \,\mathbf{\hat{z}}$ | (1a) | O VIII |
| $\mathbf{B_{17}}$ | = | $x_{17} \, \mathbf{a}_{1}+y_{17} \, \mathbf{a}_{2}+z_{17} \, \mathbf{a}_{3}$ | = | $\left(a x_{17} + b y_{17} \cos{\gamma} + c_{x} z_{17}\right) \,\mathbf{\hat{x}}+\left(b y_{17} \sin{\gamma} + c_{y} z_{17}\right) \,\mathbf{\hat{y}}+c_{z} z_{17} \,\mathbf{\hat{z}}$ | (1a) | O IX |
| $\mathbf{B_{18}}$ | = | $x_{18} \, \mathbf{a}_{1}+y_{18} \, \mathbf{a}_{2}+z_{18} \, \mathbf{a}_{3}$ | = | $\left(a x_{18} + b y_{18} \cos{\gamma} + c_{x} z_{18}\right) \,\mathbf{\hat{x}}+\left(b y_{18} \sin{\gamma} + c_{y} z_{18}\right) \,\mathbf{\hat{y}}+c_{z} z_{18} \,\mathbf{\hat{z}}$ | (1a) | O X |
| $\mathbf{B_{19}}$ | = | $x_{19} \, \mathbf{a}_{1}+y_{19} \, \mathbf{a}_{2}+z_{19} \, \mathbf{a}_{3}$ | = | $\left(a x_{19} + b y_{19} \cos{\gamma} + c_{x} z_{19}\right) \,\mathbf{\hat{x}}+\left(b y_{19} \sin{\gamma} + c_{y} z_{19}\right) \,\mathbf{\hat{y}}+c_{z} z_{19} \,\mathbf{\hat{z}}$ | (1a) | O XI |
| $\mathbf{B_{20}}$ | = | $x_{20} \, \mathbf{a}_{1}+y_{20} \, \mathbf{a}_{2}+z_{20} \, \mathbf{a}_{3}$ | = | $\left(a x_{20} + b y_{20} \cos{\gamma} + c_{x} z_{20}\right) \,\mathbf{\hat{x}}+\left(b y_{20} \sin{\gamma} + c_{y} z_{20}\right) \,\mathbf{\hat{y}}+c_{z} z_{20} \,\mathbf{\hat{z}}$ | (1a) | O XII |
References
- H. F. W. A. Sƚawiński, H. Okamoto, Triclinic crystal structure distortion of multiferroic BiMn$_{7}$O$_{12}$, Acta Crystallogr. Sect. B 73, 313–320 (2017), doi:10.1107/S2052520617000725.
Found in
- D. Behr, A. A. Belik, D. D. Khalyavin, and R. D. Johnson, BiMn$_{7}$O$_{12}$: Polar antiferromagnetism by inverse exchange striction, Phys. Rev. B 107, L140402 (2023), doi:10.1103/PhysRevB.107.L140402.
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=AB7C12_aP20_1_a_7a_12a --params=$a,b/a,c/a,\alpha,\beta,\gamma,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16},x_{17},y_{17},z_{17},x_{18},y_{18},z_{18},x_{19},y_{19},z_{19},x_{20},y_{20},z_{20}$