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Title: Materials Data on Li3SbS3 by Materials Project

Abstract

Li3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 2.41–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.10 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are three shorter (2.42 Å) and one longer (3.18 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.44 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.43 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–Smore » bond distances ranging from 2.34–2.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form distorted SLi3Sb trigonal pyramids that share a cornercorner with one SLi3Sb tetrahedra and corners with three equivalent SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share a cornercorner with one SLi3Sb tetrahedra, corners with three equivalent SLi3Sb trigonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form SLi3Sb tetrahedra that share a cornercorner with one SLi4Sb trigonal bipyramid and a cornercorner with one SLi3Sb trigonal pyramid. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775806
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; Li3SbS3; Li-S-Sb
OSTI Identifier:
1303613
DOI:
10.17188/1303613

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3SbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303613.
Persson, Kristin, & Project, Materials. Materials Data on Li3SbS3 by Materials Project. United States. doi:10.17188/1303613.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3SbS3 by Materials Project". United States. doi:10.17188/1303613. https://www.osti.gov/servlets/purl/1303613. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1303613,
title = {Materials Data on Li3SbS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 2.41–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.10 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are three shorter (2.42 Å) and one longer (3.18 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.44 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.43 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form distorted SLi3Sb trigonal pyramids that share a cornercorner with one SLi3Sb tetrahedra and corners with three equivalent SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share a cornercorner with one SLi3Sb tetrahedra, corners with three equivalent SLi3Sb trigonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form SLi3Sb tetrahedra that share a cornercorner with one SLi4Sb trigonal bipyramid and a cornercorner with one SLi3Sb trigonal pyramid. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Sb3+ atom.},
doi = {10.17188/1303613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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