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Title: Materials Data on Li8BiS6 by Materials Project

Abstract

Li8BiS6 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 S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one BiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.87 Å. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent BiS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S+1.83- atoms to form BiS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.58 Å) and one longermore » (2.64 Å) Bi–S bond lengths. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-766423
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; Li8BiS6; Bi-Li-S
OSTI Identifier:
1296875
DOI:
10.17188/1296875

Citation Formats

The Materials Project. Materials Data on Li8BiS6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1296875.
The Materials Project. Materials Data on Li8BiS6 by Materials Project. United States. doi:10.17188/1296875.
The Materials Project. 2017. "Materials Data on Li8BiS6 by Materials Project". United States. doi:10.17188/1296875. https://www.osti.gov/servlets/purl/1296875. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1296875,
title = {Materials Data on Li8BiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8BiS6 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 S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one BiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.87 Å. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent BiS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S+1.83- atoms to form BiS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.},
doi = {10.17188/1296875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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