OP4-LiNaCo$_{2}$O$_{4}$ Structure: A2BC2D4_hP18_194_f_a_cd_ef-001
| Prototype | Co$_{2}$LiNaO$_{4}$ |
| AFLOW prototype label | A2BC2D4_hP18_194_f_a_cd_ef-001 |
| ICSD | 250826 |
| Pearson symbol | hP18 |
| Space group number | 194 |
| Space group symbol | $P6_3/mmc$ |
| AFLOW prototype command |
aflow --proto=A2BC2D4_hP18_194_f_a_cd_ef-001
--params=$a, \allowbreak c/a, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}$ |
- The Li (2a) site is 74% occupied, the Na (2c) site 39%, and Na (2d) 23%.
- This structure was used by (Yabuuchi, 2013) to prepare O2-LiCoO$_{2}$, O3-LiCoO$_{2}$ in the $\alpha$–NaFeO$_{2}$ structure, and O4-LiCoO$_{2}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Li I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2a) | Li I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | Na I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2c) | Na I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2d) | Na II |
| $\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2d) | Na II |
| $\mathbf{B_{7}}$ | = | $z_{4} \, \mathbf{a}_{3}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{8}}$ | = | $\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{9}}$ | = | $- z_{4} \, \mathbf{a}_{3}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{11}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4f) | Co I |
| $\mathbf{B_{12}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4f) | Co I |
| $\mathbf{B_{13}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4f) | Co I |
| $\mathbf{B_{14}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4f) | Co I |
| $\mathbf{B_{15}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4f) | O II |
| $\mathbf{B_{16}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4f) | O II |
| $\mathbf{B_{17}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4f) | O II |
| $\mathbf{B_{18}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4f) | O II |
References
- N. Yabuuchi, Y. Kawamoto, R. Hara, T. Ishigaki, A. Hoshikawa, M. Yonemura, T. Kamiyama, and S. Komaba, A Comparative Study of LiCoO$_{2}$ Polymorphs: Structural and Electrochemical Characterization of O2-, O3-, and O4-type Phases, Inorg. Chem. 52, 9131–9142 (2013), doi:10.1021/ic4013922.
Prototype Generator
aflow --proto=A2BC2D4_hP18_194_f_a_cd_ef --params=$a,c/a,z_{4},z_{5},z_{6}$