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Title: Materials Data on Li5SbS4 by Materials Project

Abstract

Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.83 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonalmore » pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with eight LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-775817
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; Li5SbS4; Li-S-Sb
OSTI Identifier:
1303616
DOI:
https://doi.org/10.17188/1303616

Citation Formats

The Materials Project. Materials Data on Li5SbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303616.
The Materials Project. Materials Data on Li5SbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1303616
The Materials Project. 2020. "Materials Data on Li5SbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1303616. https://www.osti.gov/servlets/purl/1303616. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1303616,
title = {Materials Data on Li5SbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.83 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with eight LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom.},
doi = {10.17188/1303616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}