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Title: Materials Data on Li3FeS3 by Materials Project

Abstract

Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.80 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-768214
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; Li3FeS3; Fe-Li-S
OSTI Identifier:
1298291
DOI:
10.17188/1298291

Citation Formats

The Materials Project. Materials Data on Li3FeS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298291.
The Materials Project. Materials Data on Li3FeS3 by Materials Project. United States. doi:10.17188/1298291.
The Materials Project. 2020. "Materials Data on Li3FeS3 by Materials Project". United States. doi:10.17188/1298291. https://www.osti.gov/servlets/purl/1298291. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298291,
title = {Materials Data on Li3FeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.80 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.},
doi = {10.17188/1298291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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