0201 [(La,Ba)$_{2}$CuO$_{4}$] High-$T_{c}$ Structure: AB2C4_tI14_139_a_e_ce-001
| Prototype | Ba$_{2}$CuO$_{4}$ |
| AFLOW prototype label | AB2C4_tI14_139_a_e_ce-001 |
| ICSD | 68379 |
| Pearson symbol | tI14 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB2C4_tI14_139_a_e_ce-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}$ |
Other compounds with this structure
Ba$_{2}$CuO$_{3+\delta}$
- The original
high
-temperature (30K) superconductor found by Bednorz and Mueller. Lanthanum (92.5%) and barium (7.5%) atoms are distributed randomly on the lanthanum sublattice. The ground state structure of the parent compound, La$_{2}$CuO$_{4}$, is a face-centered orthorhombic, base-centered orthorhombic, or base-centered monoclinic distortion of this structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}$ | (4c) | O I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (4c) | O I |
| $\mathbf{B_{4}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4e) | La I |
| $\mathbf{B_{5}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | La I |
| $\mathbf{B_{6}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{7}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O II |
References
- J. D. Jorgensen, H.-B. Schüttler, D. G. Hinks, I. D. W. Capone, K. Zhang, and M. B. Brodsky, Lattice instability and high-$T_c$ superconductivity in La$_{2-x}$Ba$_x$CuO$_4$, Phys. Rev. Lett. 58, 1024–1029 (1987), doi:10.1103/PhysRevLett.58.1024.
Found in
- H. Shaked, P. M. Keane, J. C. Rodrigues, F. F. Owen, R. L. Hitterman, and J. D. Jorgensen, Crystal Structures of the High-T$_c$ Superconducting Copper Oxides, Elsevier Science B. V., Amsterdam (1994).
Prototype Generator
aflow --proto=AB2C4_tI14_139_a_e_ce --params=$a,c/a,z_{3},z_{4}$