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Title: Materials Data on Li5BiS4 by Materials Project

Abstract

Li5BiS4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–3.09 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.79 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 44–69°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom.

Publication Date:
Other Number(s):
mp-756086
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; Li5BiS4; Bi-Li-S
OSTI Identifier:
1290341
DOI:
10.17188/1290341

Citation Formats

The Materials Project. Materials Data on Li5BiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290341.
The Materials Project. Materials Data on Li5BiS4 by Materials Project. United States. doi:10.17188/1290341.
The Materials Project. 2020. "Materials Data on Li5BiS4 by Materials Project". United States. doi:10.17188/1290341. https://www.osti.gov/servlets/purl/1290341. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290341,
title = {Materials Data on Li5BiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5BiS4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–3.09 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.79 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 44–69°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom.},
doi = {10.17188/1290341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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