γ-LiFeO$_{2}$ Structure: ABC2_tI16_141_a_b_e-003
| Prototype | FeLiO$_{2}$ |
| AFLOW prototype label | ABC2_tI16_141_a_b_e-003 |
| ICSD | 174085 |
| CCDC | 1688977 |
| Pearson symbol | tI16 |
| Space group number | 141 |
| Space group symbol | $I4_1/amd$ |
| AFLOW prototype command |
aflow --proto=ABC2_tI16_141_a_b_e-003
--params=$a, \allowbreak c/a, \allowbreak z_{3}$ |
Other compounds with this structure
ErLiO$_{2}$, δ-LiAlO$_{2}$, LiErO$_{2}$, LiFeO$_{2}$, LiInO$_{2}$, LiScO$_{2}$, LiTiO$_{2}$, LiTlO$_{2}$, LiYbO$_{2}$, NFMg$_{2}$, NaGdO$_{2}$, NaNdO$_{2}$, NaPrO$_{2}$, NaTbO$_{2}$, YbAgS$_{2}$
- FeLiO$_{2}$ exhibits a wide variety of structures, with the exact structure present depends on thermodynamic effects, preparation methods, and charge/discharge history.
- We follow the nomenclature of (Kanno, 1996), where appropriate, with modifications found in (Tabuchi, 1995) and (Abdel-Ghany, 2012). The following list of structures is no doubt incomplete:
- $\alpha$–LiFeO$_{2}$ is in the cubic rock salt ($B1$) structure, with lithium and iron randomly placed on the sodium site and oxygen on the chlorine site. It is synthesized at temperatures above 600°C.
- $\beta$–LiFeO$_{2}$ is a tetragonal distortion of $\alpha$–LiFeO$_{2}$ with the lithium and iron atoms still randomly placed on their sublattice (we denote this site as Fe).
- $\beta'$–LiFeO$_{2}$ is monoclinic and transforms to $\gamma$–LiFeO$_{2}$ near room temperature. This is likely the phase (Kanno, 1996) refers to as $\beta$–LiFeO$_{2}$.
- $\gamma$–LiFeO$_{2}$ (this structure) is created by low-temperature synthesis below 500°C and can be considered as an ordered version of $\alpha$–LiFeO$_{2}$, with a doubled unit cell.
- o-LiFeO$_{2}$ is orthorhombic, produced by an ion exchange interaction. It is (meta)-stable below 400°C, transforming to $\alpha$–LiFeO$_{2}$ above 600°C.
- For $\gamma$–FeLiO$_{2}$ we use the data taken by (Barré, 2009) at 25°.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{7}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (4a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (4a) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{3}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (4b) | Li I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{5}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (4b) | Li I |
| $\mathbf{B_{5}}$ | = | $\left(z_{3} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{6}}$ | = | $z_{3} \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c \left(z_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{7}}$ | = | $- \left(z_{3} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{8}}$ | = | $- z_{3} \, \mathbf{a}_{1}- \left(z_{3} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | O I |
References
- M. Barré and M. Catti, Neutron diffraction study of the β' and γ phases of LiFeO$_{2}$, J. Solid State Chem. 182, 2549–2554 (2009), doi:10.1016/j.jssc.2009.06.029.
- R. Kanno, T. Shirane, Y. Kawamoto, Y. Takeda, M. Takano, M. Ohashi, and Y. Yamaguchi, Synthesis, Structure, and Electrochemical Properties of a New Lithium Iron Oxide, LiFeO$_{2}$, with a Corrugated Layer Structure, J. Electrochem. Soc. 143, 2435–2442 (1996), doi:10.1149/1.1837027.
- M. Tabuchi, K. Ado, H. Sakaebe, C. Masquelier, H. Kageyama, and O. Nakamura, Preparation of AFeO$_{2}$ (A = Li, Na) by hydrothermal method, Solid State Ionics 79, 220–226 (1995), doi:10.1016/0167-2738(95)00065-E.
- A. E. Abdel-Ghany, A. Mauger, H. Groult, K. Zaghib, and C. M. Julien, Structural properties and electrochemistry of α-LiFeO$_{2}$, J. Power Sources 197, 285–291 (2012), doi:10.1016/j.jpowsour.2011.09.054.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=ABC2_tI16_141_a_b_e --params=$a,c/a,z_{3}$