Materials Data on Li3FeO3 by Materials Project
Li3FeO3 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. Fe3+ is bonded to four O2- atoms to form distorted corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with six equivalent OLi3Fe tetrahedra and edges with six OLi4Fe2 octahedra. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form corner-sharing OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with six equivalent OLi3Fe tetrahedra and edges with six OLi4Fe2 octahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1300158
- Report Number(s):
- mp-770886
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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