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Title: Materials Data on Li4CrFe3O8 by Materials Project

Abstract

Li4CrFe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Li–O bond lengths are 1.94 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. Cr3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.78–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2-more » atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.35 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and two Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-771065
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; Li4CrFe3O8; Cr-Fe-Li-O
OSTI Identifier:
1300270
DOI:
10.17188/1300270

Citation Formats

The Materials Project. Materials Data on Li4CrFe3O8 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1300270.
The Materials Project. Materials Data on Li4CrFe3O8 by Materials Project. United States. doi:10.17188/1300270.
The Materials Project. 2014. "Materials Data on Li4CrFe3O8 by Materials Project". United States. doi:10.17188/1300270. https://www.osti.gov/servlets/purl/1300270. Pub date:Tue Feb 18 00:00:00 EST 2014
@article{osti_1300270,
title = {Materials Data on Li4CrFe3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CrFe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Li–O bond lengths are 1.94 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. Cr3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.78–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.35 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and two Fe3+ atoms.},
doi = {10.17188/1300270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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