Orthorhombic LiFeO$_{2}$ (o-LiFeO$_{2}$) Structure: ABC2_oP8_59_a_a_2b-004
| Prototype | FeLiO$_{2}$ |
| AFLOW prototype label | ABC2_oP8_59_a_a_2b-004 |
| ICSD | none |
| Pearson symbol | oP8 |
| Space group number | 59 |
| Space group symbol | $Pmmn$ |
| AFLOW prototype command |
aflow --proto=ABC2_oP8_59_a_a_2b-004
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}$ |
Other compounds with this structure
LiMnO$_{2}$, NaMnO$_{2}$
- 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.
- $\beta'$–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$_{2}$ 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$_{2}$ (this structure) is orthorhombic, produced by an ion exchange interaction. It is (meta)-stable below 400°C, transforming to $\alpha$–LiFeO$_{2}$ above 600°C.
- We used the data for the sample of o-LiFeO$_{2}$ studied by (Kanno, 1996) by X-ray diffraction. It has moderate disorder. The Fe (2a) site is 91% iron and 9% lithium, while the Li (2a) site is 91% lithium and 9% iron.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (2a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (2a) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2a) | Li I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2a) | Li I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2b) | O I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2b) | O I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2b) | O II |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2b) | O II |
References
- 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.
Found in
- A. E. Abdel-Ghany, A. Mauger, H. Groult, K. Zaghib, and C. M. Julien, Structural properties and electrochemistry of $\alpha$-LiFeO$_2$, J. Power Sources 197, 285–291 (2012), doi:10.1016/j.jpowsour.2011.09.054.
- Y. S. Lee, S. Sato, Y. K. Sun, K. Kobayakawa, and Y.Sato, A new type of orthorhombic LiFeO$_2$ with advanced battery performance and its structural change during cycling, J. Power Sources 119, 285–289 (2003), doi:10.1016/S0378-7753(03)00152-6.
Prototype Generator
aflow --proto=ABC2_oP8_59_a_a_2b --params=$a,b/a,c/a,z_{1},z_{2},z_{3},z_{4}$