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Title: Materials Data on Cs3VS4 by Materials Project

Abstract

Cs3VS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.70 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 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 four Cs1+ and one V5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one V5+ atom to form distorted edge-sharing SCs5V octahedra.

Publication Date:
Other Number(s):
mp-1200171
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; Cs3VS4; Cs-S-V
OSTI Identifier:
1680279
DOI:
https://doi.org/10.17188/1680279

Citation Formats

The Materials Project. Materials Data on Cs3VS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680279.
The Materials Project. Materials Data on Cs3VS4 by Materials Project. United States. doi:https://doi.org/10.17188/1680279
The Materials Project. 2020. "Materials Data on Cs3VS4 by Materials Project". United States. doi:https://doi.org/10.17188/1680279. https://www.osti.gov/servlets/purl/1680279. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1680279,
title = {Materials Data on Cs3VS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3VS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.70 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 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 four Cs1+ and one V5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one V5+ atom to form distorted edge-sharing SCs5V octahedra.},
doi = {10.17188/1680279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}