Li$_{2}$CuO$_{2}$ Structure: AB2C2_oI10_71_a_e_f-002
| Prototype | CuLi$_{2}$O$_{2}$ |
| AFLOW prototype label | AB2C2_oI10_71_a_e_f-002 |
| ICSD | 67204 |
| CCDC | 1629222 |
| Pearson symbol | oI10 |
| Space group number | 71 |
| Space group symbol | $Immm$ |
| AFLOW prototype command |
aflow --proto=AB2C2_oI10_71_a_e_f-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cu I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}$ | (4e) | Li I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}$ | (4e) | Li I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | O I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | O I |
References
- F. Sapina, J. Rodríguez-Carvajal, M. J. Sanchis, R. Ibánez, A. Beltrán, and D. Beltrán, Crystal and magnetic structure of Li$_{2}$CuO$_{2}$, Solid State Commun. 74, 779–784 (1990), doi:10.1016/0038-1098(90)90934-4.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=AB2C2_oI10_71_a_e_f --params=$a,b/a,c/a,x_{2},x_{3}$