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Title: Materials Data on Li8FeS6 by Materials Project

Abstract

Li8FeS6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.59 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.59 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spreadmore » of Li–S bond distances ranging from 2.44–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the eighth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.59 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the tenth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S+1.83- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are three shorter (2.19 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S+1.83- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.27 Å. There are eight inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the fourth S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the seventh S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids. In the eighth S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-768400
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; Li8FeS6; Fe-Li-S
OSTI Identifier:
1298407
DOI:
https://doi.org/10.17188/1298407

Citation Formats

The Materials Project. Materials Data on Li8FeS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298407.
The Materials Project. Materials Data on Li8FeS6 by Materials Project. United States. doi:https://doi.org/10.17188/1298407
The Materials Project. 2020. "Materials Data on Li8FeS6 by Materials Project". United States. doi:https://doi.org/10.17188/1298407. https://www.osti.gov/servlets/purl/1298407. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298407,
title = {Materials Data on Li8FeS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8FeS6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.59 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.59 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the eighth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.59 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the tenth Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S+1.83- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are three shorter (2.19 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S+1.83- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.27 Å. There are eight inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the fourth S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the seventh S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids. In the eighth S+1.83- site, S+1.83- is bonded to four Li1+ and one Fe3+ atom to form corner-sharing SLi4Fe trigonal bipyramids.},
doi = {10.17188/1298407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}