Sr$_{2}$CuO$_{2}$Cl$_{2}$ Structure: A2BC2D2_tI14_139_e_a_c_e-001
| Prototype | Cl$_{2}$CuO$_{2}$Sr$_{2}$ |
| AFLOW prototype label | A2BC2D2_tI14_139_e_a_c_e-001 |
| ICSD | 67067 |
| Pearson symbol | tI14 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=A2BC2D2_tI14_139_e_a_c_e-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}$ |
Other compounds with this structure
Ca$_{2}$CuO$_{2}$Cl$_{2}$, Na$_{2}$Fe$_{2}$Se$_{2}$O, Na$_{2}$Ti$_{2}$As$_{2}$O, Na$_{2}$Ti$_{2}$Sb$_{2}$O
- This is the quaternary form of the K$_{2}$NiF$_{4}$ 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) | Cl I |
| $\mathbf{B_{5}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Cl I |
| $\mathbf{B_{6}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Sr I |
| $\mathbf{B_{7}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Sr I |
References
- L. L. Miller, X. L. Wang, S. X. Wang, C. Stassis, D. C. Johnston, J. J. Faber, and C.-K. Loongo, Synthesis, structure, and properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, Phys. Rev. B 41, 1921–1925 (1990), doi:10.1103/PhysRevB.41.1921.
Prototype Generator
aflow --proto=A2BC2D2_tI14_139_e_a_c_e --params=$a,c/a,z_{3},z_{4}$