High Temperature SmBaMn$_{2}$O$_{6}$ Structure: AB2C6D_oC40_65_g_n_ijklm_h-001
| Prototype | BaMn$_{2}$O$_{6}$Sm |
| AFLOW prototype label | AB2C6D_oC40_65_g_n_ijklm_h-001 |
| ICSD | none |
| Pearson symbol | oC40 |
| Space group number | 65 |
| Space group symbol | $Cmmm$ |
| AFLOW prototype command |
aflow --proto=AB2C6D_oC40_65_g_n_ijklm_h-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak y_{3}, \allowbreak y_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak z_{7}, \allowbreak y_{8}, \allowbreak z_{8}$ |
- 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.
- 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 (this structure).
- 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 400K.
- The cubic perovskite phase may be recovered from this structure by replacing the barium atoms by samarium, setting $a = b = c$, and setting all variable Wyckoff position parameters to 1/4.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}$ | = | $a x_{1} \,\mathbf{\hat{x}}$ | (4g) | Ba I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}$ | = | $- a x_{1} \,\mathbf{\hat{x}}$ | (4g) | Ba I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Sm I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Sm I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}$ | = | $b y_{3} \,\mathbf{\hat{y}}$ | (4i) | O I |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}$ | = | $- b y_{3} \,\mathbf{\hat{y}}$ | (4i) | O I |
| $\mathbf{B_{7}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4j) | O II |
| $\mathbf{B_{8}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4j) | O II |
| $\mathbf{B_{9}}$ | = | $z_{5} \, \mathbf{a}_{3}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (4k) | O III |
| $\mathbf{B_{10}}$ | = | $- z_{5} \, \mathbf{a}_{3}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (4k) | O III |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (4l) | O IV |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (4l) | O IV |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8m) | O V |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8m) | O V |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8m) | O V |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8m) | O V |
| $\mathbf{B_{17}}$ | = | $- y_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8n) | Mn I |
| $\mathbf{B_{18}}$ | = | $y_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8n) | Mn I |
| $\mathbf{B_{19}}$ | = | $- y_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8n) | Mn I |
| $\mathbf{B_{20}}$ | = | $y_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8n) | Mn I |
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_oC40_65_g_n_ijklm_h --params=$a,b/a,c/a,x_{1},x_{2},y_{3},y_{4},z_{5},z_{6},z_{7},y_{8},z_{8}$