LiNiO$_{2}$ Structure: ABC2_hR4_166_a_b_c-010
| Prototype | LiNiO$_{2}$ |
| AFLOW prototype label | ABC2_hR4_166_a_b_c-010 |
| ICSD | 26608 |
| CCDC | 1601998 |
| Pearson symbol | hR4 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=ABC2_hR4_166_a_b_c-010
--params=$a, \allowbreak c/a, \allowbreak x_{3}$ |
Other compounds with this structure
NaNiO$_{2}$
- $\alpha$–NaFeO$_{2}$, rhombohedral delafossite, CuFeO$_{2}$, caswellsilverite ($\alpha$–NaFeO$_{2}$, $F5_{1}$), LiNiO$_{2}$ and Li$_{2}$Mn$_{3}$O$_{7}$ have the same prototype label, ABC2_hR4_166_a_b_c. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Li I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Ni I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (2c) | O I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | O I |
References
- L. D. Dyer, B. S. B. Jr., and G. P. Smith, Alkali Metal-Nickel Oxides of the Type MNiO$_{2}$, J. Am. Chem. Soc. 76, 1499–1503 (1954), doi:10.1021/ja01635a012.
Found in
- M. Sofin and M. Jansen, New Route of Preparation and Properties of NaNiO$_{2}$, Z. Naturforsch. B 60, 701–704 (2005), doi:10.1515/znb-2005-0615.
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=ABC2_hR4_166_a_b_c --params=$a,c/a,x_{3}$