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Title: Materials Data on Li2S by Materials Project

Abstract

Li2S is alpha bismuth trifluoride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Li1+ and six S2- atoms. The Li–Li bond length is 2.29 Å. There are three shorter (2.64 Å) and three longer (3.10 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 10-coordinate geometry to four Li1+ and six S2- atoms. There are one shorter (2.30 Å) and three longer (2.52 Å) Li–Li bond lengths. There are three shorter (2.66 Å) and three longer (3.07 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to one Li1+ and four S2- atoms to form distorted corner-sharing LiLiS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.51 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Li1+ and four S2- atoms. The Li–Li bond length is 2.23 Å. There are one shorter (2.32 Å) and three longer (2.53 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to onemore » Li1+ and six S2- atoms. There are three shorter (2.60 Å) and three longer (3.08 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.48 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.44 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.50 Å) Li–S bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.50 Å) Li–S bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.51 Å) Li–S bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.49 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with thirteen LiLiS4 tetrahedra and edges with six LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.53 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.54 Å) Li–S bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to one Li1+ and four S2- atoms to form distorted LiLiS4 tetrahedra that share corners with thirteen LiLiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.52 Å) Li–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to ten Li1+ atoms. In the third S2- site, S2- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to ten Li1+ atoms. In the sixth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the seventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eighth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the ninth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the tenth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eleventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-32899
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; Li2S; Li-S
OSTI Identifier:
1206433
DOI:
https://doi.org/10.17188/1206433

Citation Formats

The Materials Project. Materials Data on Li2S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1206433.
The Materials Project. Materials Data on Li2S by Materials Project. United States. doi:https://doi.org/10.17188/1206433
The Materials Project. 2019. "Materials Data on Li2S by Materials Project". United States. doi:https://doi.org/10.17188/1206433. https://www.osti.gov/servlets/purl/1206433. Pub date:Wed Mar 27 00:00:00 EDT 2019
@article{osti_1206433,
title = {Materials Data on Li2S by Materials Project},
author = {The Materials Project},
abstractNote = {Li2S is alpha bismuth trifluoride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Li1+ and six S2- atoms. The Li–Li bond length is 2.29 Å. There are three shorter (2.64 Å) and three longer (3.10 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 10-coordinate geometry to four Li1+ and six S2- atoms. There are one shorter (2.30 Å) and three longer (2.52 Å) Li–Li bond lengths. There are three shorter (2.66 Å) and three longer (3.07 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to one Li1+ and four S2- atoms to form distorted corner-sharing LiLiS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.51 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Li1+ and four S2- atoms. The Li–Li bond length is 2.23 Å. There are one shorter (2.32 Å) and three longer (2.53 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Li1+ and six S2- atoms. There are three shorter (2.60 Å) and three longer (3.08 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.48 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.44 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.50 Å) Li–S bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.50 Å) Li–S bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.51 Å) Li–S bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.49 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with thirteen LiLiS4 tetrahedra and edges with six LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.53 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.54 Å) Li–S bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to one Li1+ and four S2- atoms to form distorted LiLiS4 tetrahedra that share corners with thirteen LiLiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.52 Å) Li–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to ten Li1+ atoms. In the third S2- site, S2- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to ten Li1+ atoms. In the sixth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the seventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eighth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the ninth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the tenth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eleventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.},
doi = {10.17188/1206433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {3}
}