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Title: Materials Data on CsLi2BS3 by Materials Project

Abstract

CsLi2BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.95 Å. Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Li1+, and one B3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559238
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; CsLi2BS3; B-Cs-Li-S
OSTI Identifier:
1270737
DOI:
10.17188/1270737

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsLi2BS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270737.
Persson, Kristin, & Project, Materials. Materials Data on CsLi2BS3 by Materials Project. United States. doi:10.17188/1270737.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsLi2BS3 by Materials Project". United States. doi:10.17188/1270737. https://www.osti.gov/servlets/purl/1270737. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1270737,
title = {Materials Data on CsLi2BS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsLi2BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.95 Å. Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Li1+, and one B3+ atom.},
doi = {10.17188/1270737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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