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Title: Materials Data on Li7(SbS)2 by Materials Project

Abstract

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two equivalent S2- atoms to form distorted LiSb2S2 tetrahedra that share corners with four LiSbS3 tetrahedra and edges with two LiSb2S2 tetrahedra. There are one shorter (2.95 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.83 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Sb+1.50- and one S2- atom. There are a spread of Li–Sbmore » bond distances ranging from 2.79–3.33 Å. The Li–S bond length is 2.41 Å. In the fifth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.82 Å. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two equivalent S2- atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.40 Å) and one longer (2.44 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with five LiSb2S2 tetrahedra and edges with three LiSbS3 tetrahedra. The Li–Sb bond length is 2.95 Å. There are a spread of Li–S bond distances ranging from 2.43–2.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to six Li1+ and two Sb+1.50- atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Sb–Sb bond lengths. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two 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 to seven Li1+ atoms to form edge-sharing SLi7 pentagonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768163
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; Li7(SbS)2; Li-S-Sb
OSTI Identifier:
1298243
DOI:
10.17188/1298243

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li7(SbS)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298243.
Persson, Kristin, & Project, Materials. Materials Data on Li7(SbS)2 by Materials Project. United States. doi:10.17188/1298243.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li7(SbS)2 by Materials Project". United States. doi:10.17188/1298243. https://www.osti.gov/servlets/purl/1298243. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298243,
title = {Materials Data on Li7(SbS)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two equivalent S2- atoms to form distorted LiSb2S2 tetrahedra that share corners with four LiSbS3 tetrahedra and edges with two LiSb2S2 tetrahedra. There are one shorter (2.95 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.83 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.79–3.33 Å. The Li–S bond length is 2.41 Å. In the fifth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.82 Å. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two equivalent S2- atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.40 Å) and one longer (2.44 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with five LiSb2S2 tetrahedra and edges with three LiSbS3 tetrahedra. The Li–Sb bond length is 2.95 Å. There are a spread of Li–S bond distances ranging from 2.43–2.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to six Li1+ and two Sb+1.50- atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Sb–Sb bond lengths. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two 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 to seven Li1+ atoms to form edge-sharing SLi7 pentagonal bipyramids.},
doi = {10.17188/1298243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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