YBaCuFeO$_{5}$ Structure: AB2C2D5E_tP11_123_a_h_h_ci_b-001
| Prototype | BaCuFeO$_{5}$Y |
| AFLOW prototype label | AB2C2D5E_tP11_123_a_h_h_ci_b-001 |
| ICSD | 79350 |
| Pearson symbol | tP11 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB2C2D5E_tP11_123_a_h_h_ci_b-001
--params=$a, \allowbreak c/a, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}$ |
- The copper and iron (2h) sites are each only 50% occupied.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Y I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (1c) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2h) | Cu I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2h) | Cu I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (2h) | Fe I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (2h) | Fe I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O II |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O II |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O II |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (4i) | O II |
References
- V. Caignaert, I. Mirebeau, F. Bourée, N. Nguyen, A. Ducouret, J.-M. Grenechea, and B. Raveau, Crystal and Magnetic Structure of YBaCuFeO$_{5}$, J. Solid State Chem. 114, 24–35 (1995), doi:10.1006/jssc.1995.1004.
Prototype Generator
aflow --proto=AB2C2D5E_tP11_123_a_h_h_ci_b --params=$a,c/a,z_{4},z_{5},z_{6}$