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Title: Materials Data on CsVSO6 by Materials Project

Abstract

CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+more » atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1181965
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; CsVSO6; Cs-O-S-V
OSTI Identifier:
1680249
DOI:
https://doi.org/10.17188/1680249

Citation Formats

The Materials Project. Materials Data on CsVSO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680249.
The Materials Project. Materials Data on CsVSO6 by Materials Project. United States. doi:https://doi.org/10.17188/1680249
The Materials Project. 2020. "Materials Data on CsVSO6 by Materials Project". United States. doi:https://doi.org/10.17188/1680249. https://www.osti.gov/servlets/purl/1680249. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680249,
title = {Materials Data on CsVSO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.},
doi = {10.17188/1680249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}