Monoclinic NaNiO$_{2}$ Structure: ABC2_mC8_12_a_c_i-004
| Prototype | NaNiO$_{2}$ |
| AFLOW prototype label | ABC2_mC8_12_a_c_i-004 |
| ICSD | 415072 |
| CCDC | 1729252 |
| Pearson symbol | mC8 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=ABC2_mC8_12_a_c_i-004
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
AgCuO$_{2}$, AgMnO$_{2}$, CdHgO$_{2}$, CuMnO$_{2}$ (crednerite), LiCuO$_{2}$, LiMnO$_{2}$, LiMoO$_{2}$, NaCoO$_{2}$, NaCuO$_{2}$, NaMnO$_{2}$, NaTiO$_{2}$, NaVO$_{2}$
- Above 220°C NaNiO$_{2}$ transforms into the rhombohedral LiNiO$_{2}$ structure (Dyer, 1954).
- In the current structure, the AFLOW protocol label algorithm switches the nickel atom from the (2d) Wyckoff position to the (2c) site. This requires a shift of the lattice vector $\vec{a}_{3} \rightarrow \vec{a}_{3} - \vec{a}_{1}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Na I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (2c) | Ni I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | O I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | O I |
References
- 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.
- 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.
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_mC8_12_a_c_i --params=$a,b/a,c/a,\beta,x_{3},z_{3}$