Materials Data on LiFe3O4 by Materials Project
LiFe3O4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.07–2.09 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.12 Å) and four longer (2.26 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Fe+2.33+ atoms to form OLiFe5 octahedra that share corners with six equivalent OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to one Li1+ and five Fe+2.33+ atoms to form OLiFe5 octahedra that share corners with six equivalent OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1301937
- Report Number(s):
- mp-773525
- Country of Publication:
- United States
- Language:
- English
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