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Title: Materials Data on Li8TiS6 by Materials Project

Abstract

Li8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.06 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the fourth 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 2.46–3.04 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with four LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.63 Å. In the sixth Li1+ site, Li1+ ismore » bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the eighth 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 2.41–2.50 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with eight LiS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.23–2.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SLi4Ti trigonal bipyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing SLi4Ti trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-766575
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; Li8TiS6; Li-S-Ti
OSTI Identifier:
1296944
DOI:
10.17188/1296944

Citation Formats

The Materials Project. Materials Data on Li8TiS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296944.
The Materials Project. Materials Data on Li8TiS6 by Materials Project. United States. doi:10.17188/1296944.
The Materials Project. 2020. "Materials Data on Li8TiS6 by Materials Project". United States. doi:10.17188/1296944. https://www.osti.gov/servlets/purl/1296944. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296944,
title = {Materials Data on Li8TiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.06 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the fourth 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 2.46–3.04 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with four LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the eighth 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 2.41–2.50 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with eight LiS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.23–2.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SLi4Ti trigonal bipyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing SLi4Ti trigonal bipyramids.},
doi = {10.17188/1296944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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