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Title: Materials Data on Li3BiS4 by Materials Project

Abstract

Li3BiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 trigonal pyramid, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and corners with four equivalent BiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.32–2.50 Å. Bi5+ is bonded to four S2- atoms to form distorted BiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Bi–S bond distances ranging from 2.50–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in amore » 3-coordinate geometry to two equivalent Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+, one Bi5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Bi5+ atom to form distorted edge-sharing SLi4Bi trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-766422
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; Li3BiS4; Bi-Li-S
OSTI Identifier:
1296874
DOI:
10.17188/1296874

Citation Formats

The Materials Project. Materials Data on Li3BiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296874.
The Materials Project. Materials Data on Li3BiS4 by Materials Project. United States. doi:10.17188/1296874.
The Materials Project. 2020. "Materials Data on Li3BiS4 by Materials Project". United States. doi:10.17188/1296874. https://www.osti.gov/servlets/purl/1296874. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296874,
title = {Materials Data on Li3BiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3BiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 trigonal pyramid, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and corners with four equivalent BiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.32–2.50 Å. Bi5+ is bonded to four S2- atoms to form distorted BiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Bi–S bond distances ranging from 2.50–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+, one Bi5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Bi5+ atom to form distorted edge-sharing SLi4Bi trigonal bipyramids.},
doi = {10.17188/1296874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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