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Title: Materials Data on Li8TiS6 by Materials Project

Abstract

Li8TiS6 crystallizes in the hexagonal P6_3cm 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 LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one TiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.67 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent TiS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.31 Å)more » Ti–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-753546
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:
1289056
DOI:
10.17188/1289056

Citation Formats

The Materials Project. Materials Data on Li8TiS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289056.
The Materials Project. Materials Data on Li8TiS6 by Materials Project. United States. doi:10.17188/1289056.
The Materials Project. 2020. "Materials Data on Li8TiS6 by Materials Project". United States. doi:10.17188/1289056. https://www.osti.gov/servlets/purl/1289056. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289056,
title = {Materials Data on Li8TiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8TiS6 crystallizes in the hexagonal P6_3cm 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 LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one TiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.67 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent TiS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.31 Å) Ti–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.},
doi = {10.17188/1289056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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