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Title: Materials Data on CsBaVS4 by Materials Project

Abstract

CsBaVS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–3.96 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, two equivalent Ba2+, and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one V5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Ba2+, and one V5+ atom.

Publication Date:
Other Number(s):
mp-1192754
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; CsBaVS4; Ba-Cs-S-V
OSTI Identifier:
1664146
DOI:
https://doi.org/10.17188/1664146

Citation Formats

The Materials Project. Materials Data on CsBaVS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664146.
The Materials Project. Materials Data on CsBaVS4 by Materials Project. United States. doi:https://doi.org/10.17188/1664146
The Materials Project. 2020. "Materials Data on CsBaVS4 by Materials Project". United States. doi:https://doi.org/10.17188/1664146. https://www.osti.gov/servlets/purl/1664146. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1664146,
title = {Materials Data on CsBaVS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBaVS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–3.96 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, two equivalent Ba2+, and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one V5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Ba2+, and one V5+ atom.},
doi = {10.17188/1664146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}