U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3FeO4 by Materials Project
Abstract
Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. Fe is bonded to six O atoms to form FeO6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764163
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3FeO4; Fe-Li-O
- OSTI Identifier:
- 1294546
- DOI:
- https://doi.org/10.17188/1294546
Citation Formats
The Materials Project. Materials Data on Li3FeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294546.
The Materials Project. Materials Data on Li3FeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1294546
The Materials Project. 2020.
"Materials Data on Li3FeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1294546. https://www.osti.gov/servlets/purl/1294546. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1294546,
title = {Materials Data on Li3FeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share corners with six equivalent OLi5Fe octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share corners with six equivalent OLi5Fe octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1294546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}