CaCuO$_{2}$ Structure: ABC2_tP4_123_a_d_e-001
| Prototype | CaCuO$_{2}$ |
| AFLOW prototype label | ABC2_tP4_123_a_d_e-001 |
| ICSD | 65066 |
| Pearson symbol | tP4 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=ABC2_tP4_123_a_d_e-001
--params=$a, \allowbreak c/a$ |
Other compounds with this structure
(Ba, Sr)CuO$_{2}$, (Sr, La)CuO$_{2}$, (Sr, Ca)CuO$_{2}$, LaNiO$_{2}$, NdNiO$_{2}$, CsNiF$_{2}$, KNiF$_{2}$, LiNiF$_{2}$, NaNiF$_{2}$, RbNiF$_{2}$
- As noted in (Siegrist, 1988) this is the parent structure of the high-temperature cuprate superconductors.
- (Siegrist, 1988) give the composition of the Ca (1a) site as Ca$_{0.86}$Sr$_{0.14}$.
- We have shifted the origin from the Cu site to the Ca site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ca I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | Cu I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | O I |
References
- T. Siegrist, S. M. Zahurak, D. W. Murphy, and R. S. Roth, The parent structure of the layered high-temperature superconductors, Nature 334, 231–232 (1988), doi:10.1038/334231a0.
Prototype Generator
aflow --proto=ABC2_tP4_123_a_d_e --params=$a,c/a$