Low Temperature SmBaMn$_{2}$O$_{6}$ Structure: AB2C6D_oP40_26_2a_2c_2a2b4c_2b-001
| Prototype | BaMn$_{2}$O$_{6}$Sm |
| AFLOW prototype label | AB2C6D_oP40_26_2a_2c_2a2b4c_2b-001 |
| ICSD | none |
| Pearson symbol | oP40 |
| Space group number | 26 |
| Space group symbol | $Pmc2_1$ |
| AFLOW prototype command |
aflow --proto=AB2C6D_oP40_26_2a_2c_2a2b4c_2b-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}$ |
- SmBaMn$_{2}$O$_{6}$ undergoes several structural and magnetic phase transitions with changing temperature (Sagayama, 2014; Chen, 2019):
- Below 190K the structure is in a polar orthorhombic phase with space group $Pmc2_{1}$ #26 (this structure).
- Between 190K and 362 K the structure is in a non-polar orthorhombic phase with space group $Pnma$ #62.
- Above 362 K the structure is in quadrupled perovskite orthorhombic phase with space group $Cmmm$ #65.
- In the high temperature phase the samarium and barium sites may be disordered, in which case the system is in the cubic perovskite ($E2_{1}$) structure.
- Here we use the structural information from (Sagayama, 2019) at 150K.
- (Sagayama, 2019) give the structure of this phase in the $P2_{1}am$ setting of space group #26. We used FINDSYM to transform this into the standard $Pmc2_1$ setting.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (2a) | Ba I |
| $\mathbf{B_{2}}$ | = | $- y_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Ba I |
| $\mathbf{B_{3}}$ | = | $y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2a) | Ba II |
| $\mathbf{B_{4}}$ | = | $- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Ba II |
| $\mathbf{B_{5}}$ | = | $y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2a) | O I |
| $\mathbf{B_{6}}$ | = | $- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | O I |
| $\mathbf{B_{7}}$ | = | $y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2a) | O II |
| $\mathbf{B_{8}}$ | = | $- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | O II |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (2b) | O III |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | O III |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (2b) | O IV |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | O IV |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (2b) | Sm I |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Sm I |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (2b) | Sm II |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Sm II |
| $\mathbf{B_{17}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4c) | Mn I |
| $\mathbf{B_{18}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Mn I |
| $\mathbf{B_{19}}$ | = | $x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Mn I |
| $\mathbf{B_{20}}$ | = | $- x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4c) | Mn I |
| $\mathbf{B_{21}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4c) | Mn II |
| $\mathbf{B_{22}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Mn II |
| $\mathbf{B_{23}}$ | = | $x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Mn II |
| $\mathbf{B_{24}}$ | = | $- x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4c) | Mn II |
| $\mathbf{B_{25}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{26}}$ | = | $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{27}}$ | = | $x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{28}}$ | = | $- x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{29}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (4c) | O VI |
| $\mathbf{B_{30}}$ | = | $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O VI |
| $\mathbf{B_{31}}$ | = | $x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O VI |
| $\mathbf{B_{32}}$ | = | $- x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (4c) | O VI |
| $\mathbf{B_{33}}$ | = | $x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (4c) | O VII |
| $\mathbf{B_{34}}$ | = | $- x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O VII |
| $\mathbf{B_{35}}$ | = | $x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O VII |
| $\mathbf{B_{36}}$ | = | $- x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (4c) | O VII |
| $\mathbf{B_{37}}$ | = | $x_{14} \, \mathbf{a}_{1}+y_{14} \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (4c) | O VIII |
| $\mathbf{B_{38}}$ | = | $- x_{14} \, \mathbf{a}_{1}- y_{14} \, \mathbf{a}_{2}+\left(z_{14} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c \left(z_{14} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O VIII |
| $\mathbf{B_{39}}$ | = | $x_{14} \, \mathbf{a}_{1}- y_{14} \, \mathbf{a}_{2}+\left(z_{14} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c \left(z_{14} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O VIII |
| $\mathbf{B_{40}}$ | = | $- x_{14} \, \mathbf{a}_{1}+y_{14} \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (4c) | O VIII |
References
- H. Sagayama, S. Toyoda, K. Sugimoto, Y. Maeda, S. Yamada, and T. Arima, Ferroelectricity driven by charge ordering in the A-site ordered perovskite manganite SmBaMn$_{2}$O$_{6}$, Phys. Rev. B 96, 241113(R) (2014), doi:10.1103/PhysRevB.90.241113.
Found in
- L. Chen, Z. Xiang, C. Tinsman, Q. Huang, K. G. Reynolds, H. Zhou, and L. Li, Anomalous thermal conductivity across the structural transition in SmBaMn$_{2}$O$_{6}$ single crystals, Appl. Phys. Lett. 114, 251904 (2019), doi:10.1063/1.5096960.
Prototype Generator
aflow --proto=AB2C6D_oP40_26_2a_2c_2a2b4c_2b --params=$a,b/a,c/a,y_{1},z_{1},y_{2},z_{2},y_{3},z_{3},y_{4},z_{4},y_{5},z_{5},y_{6},z_{6},y_{7},z_{7},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14}$