U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li5FeO4 by Materials Project
Abstract
Li5FeO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-19511
- 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; Li5FeO4; Fe-Li-O
- OSTI Identifier:
- 1194658
- DOI:
- https://doi.org/10.17188/1194658
Citation Formats
The Materials Project. Materials Data on Li5FeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194658.
The Materials Project. Materials Data on Li5FeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1194658
The Materials Project. 2020.
"Materials Data on Li5FeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1194658. https://www.osti.gov/servlets/purl/1194658. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1194658,
title = {Materials Data on Li5FeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5FeO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–60°. In the fourth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 52–59°.},
doi = {10.17188/1194658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}