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Title: Materials Data on Li5SbS by Materials Project

Abstract

Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.10 Å. There are one shorter (2.63 Å) and one longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.90 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging frommore » 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.27 Å. The Li–S bond length is 2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.23 Å. The Li–S bond length is 2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.38 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.91 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. 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 in a 8-coordinate geometry to eight Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-767403
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; Li5SbS; Li-S-Sb
OSTI Identifier:
1297579
DOI:
10.17188/1297579

Citation Formats

The Materials Project. Materials Data on Li5SbS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297579.
The Materials Project. Materials Data on Li5SbS by Materials Project. United States. doi:10.17188/1297579.
The Materials Project. 2020. "Materials Data on Li5SbS by Materials Project". United States. doi:10.17188/1297579. https://www.osti.gov/servlets/purl/1297579. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297579,
title = {Materials Data on Li5SbS by Materials Project},
author = {The Materials Project},
abstractNote = {Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.10 Å. There are one shorter (2.63 Å) and one longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.90 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.27 Å. The Li–S bond length is 2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.23 Å. The Li–S bond length is 2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.38 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.91 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. 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 in a 8-coordinate geometry to eight Li1+ atoms.},
doi = {10.17188/1297579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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