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Title: Materials Data on Li3SbS4 by Materials Project

Abstract

Li3SbS4 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.61 Å. Sb5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb5+,more » and one S2- atom. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb tetrahedra. In the fourth S2- site, S2- is bonded to four Li1+ and one Sb5+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with three equivalent SLi3Sb tetrahedra, corners with two equivalent SLi4Sb trigonal bipyramids, and an edgeedge with one SLi3Sb tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768269
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; Li3SbS4; Li-S-Sb
OSTI Identifier:
1298319
DOI:
10.17188/1298319

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3SbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298319.
Persson, Kristin, & Project, Materials. Materials Data on Li3SbS4 by Materials Project. United States. doi:10.17188/1298319.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3SbS4 by Materials Project". United States. doi:10.17188/1298319. https://www.osti.gov/servlets/purl/1298319. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298319,
title = {Materials Data on Li3SbS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3SbS4 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.61 Å. Sb5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb5+, and one S2- atom. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb tetrahedra. In the fourth S2- site, S2- is bonded to four Li1+ and one Sb5+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with three equivalent SLi3Sb tetrahedra, corners with two equivalent SLi4Sb trigonal bipyramids, and an edgeedge with one SLi3Sb tetrahedra.},
doi = {10.17188/1298319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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