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Title: Materials Data on Li5FeO4 by Materials Project

Abstract

Li5FeO4 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 in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 42–67°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–66°.« less

Publication Date:
Other Number(s):
mp-779889
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li5FeO4; Fe-Li-O
OSTI Identifier:
1306586
DOI:
10.17188/1306586

Citation Formats

The Materials Project. Materials Data on Li5FeO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1306586.
The Materials Project. Materials Data on Li5FeO4 by Materials Project. United States. doi:10.17188/1306586.
The Materials Project. 2017. "Materials Data on Li5FeO4 by Materials Project". United States. doi:10.17188/1306586. https://www.osti.gov/servlets/purl/1306586. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1306586,
title = {Materials Data on Li5FeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5FeO4 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 in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 42–67°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–66°.},
doi = {10.17188/1306586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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