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Title: Materials Data on Li3BiS3 by Materials Project

Abstract

Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with five LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.94 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–2.60 Å. There are three inequivalent S2- sites. In the firstmore » S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-753520
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3BiS3; Bi-Li-S
OSTI Identifier:
1289050
DOI:
https://doi.org/10.17188/1289050

Citation Formats

The Materials Project. Materials Data on Li3BiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289050.
The Materials Project. Materials Data on Li3BiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1289050
The Materials Project. 2020. "Materials Data on Li3BiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1289050. https://www.osti.gov/servlets/purl/1289050. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289050,
title = {Materials Data on Li3BiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with five LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.94 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi square pyramids.},
doi = {10.17188/1289050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}