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Title: Materials Data on Cs3BS3 by Materials Project

Abstract

Cs3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.69 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.67 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom.

Publication Date:
Other Number(s):
mp-30222
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; Cs3BS3; B-Cs-S
OSTI Identifier:
1204635
DOI:
https://doi.org/10.17188/1204635

Citation Formats

The Materials Project. Materials Data on Cs3BS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204635.
The Materials Project. Materials Data on Cs3BS3 by Materials Project. United States. doi:https://doi.org/10.17188/1204635
The Materials Project. 2020. "Materials Data on Cs3BS3 by Materials Project". United States. doi:https://doi.org/10.17188/1204635. https://www.osti.gov/servlets/purl/1204635. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204635,
title = {Materials Data on Cs3BS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.69 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.67 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom.},
doi = {10.17188/1204635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}