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Title: Materials Data on Li5FeS4 by Materials Project

Abstract

Li5FeS4 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 S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. In the second 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 2.57–2.69 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinatemore » geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.18 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles are 74°.« less

Publication Date:
Other Number(s):
mp-776797
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; Li5FeS4; Fe-Li-S
OSTI Identifier:
1304459
DOI:
10.17188/1304459

Citation Formats

The Materials Project. Materials Data on Li5FeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304459.
The Materials Project. Materials Data on Li5FeS4 by Materials Project. United States. doi:10.17188/1304459.
The Materials Project. 2020. "Materials Data on Li5FeS4 by Materials Project". United States. doi:10.17188/1304459. https://www.osti.gov/servlets/purl/1304459. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304459,
title = {Materials Data on Li5FeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5FeS4 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 S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. In the second 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 2.57–2.69 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the fifth 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 2.49–3.18 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles are 74°.},
doi = {10.17188/1304459},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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