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Title: Materials Data on Li7Sb2S by Materials Project

Abstract

Li7Sb2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.92–3.31 Å. The Li–S bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.96 Å. The Li–S bond length is 2.44 Å. In the third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.88 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.50- and one S2- atom. Both Li–Sb bond lengths are 2.80 Å. The Li–S bond length is 2.44 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixturemore » of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.89 Å. The Li–S bond length is 2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.42 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.26 Å. The Li–S bond length is 2.40 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-767553
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li7Sb2S; Li-S-Sb
OSTI Identifier:
1297688
DOI:
https://doi.org/10.17188/1297688

Citation Formats

The Materials Project. Materials Data on Li7Sb2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297688.
The Materials Project. Materials Data on Li7Sb2S by Materials Project. United States. doi:https://doi.org/10.17188/1297688
The Materials Project. 2020. "Materials Data on Li7Sb2S by Materials Project". United States. doi:https://doi.org/10.17188/1297688. https://www.osti.gov/servlets/purl/1297688. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1297688,
title = {Materials Data on Li7Sb2S by Materials Project},
author = {The Materials Project},
abstractNote = {Li7Sb2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.92–3.31 Å. The Li–S bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.96 Å. The Li–S bond length is 2.44 Å. In the third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.88 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.50- and one S2- atom. Both Li–Sb bond lengths are 2.80 Å. The Li–S bond length is 2.44 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.89 Å. The Li–S bond length is 2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.42 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.26 Å. The Li–S bond length is 2.40 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms.},
doi = {10.17188/1297688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}