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Title: Materials Data on Cs3VH8(Cl3O2)2 by Materials Project

Abstract

Cs3VH8(O2Cl3)2 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.48 Å) and four longer (3.56 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.81 Å. V3+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All V–O bond lengths are 2.03 Å. Both V–Cl bond lengths are 2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two H1+ atoms. There are two inequivalentmore » Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644672
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; Cs3VH8(Cl3O2)2; Cl-Cs-H-O-V
OSTI Identifier:
1280468
DOI:
10.17188/1280468

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3VH8(Cl3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280468.
Persson, Kristin, & Project, Materials. Materials Data on Cs3VH8(Cl3O2)2 by Materials Project. United States. doi:10.17188/1280468.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3VH8(Cl3O2)2 by Materials Project". United States. doi:10.17188/1280468. https://www.osti.gov/servlets/purl/1280468. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280468,
title = {Materials Data on Cs3VH8(Cl3O2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3VH8(O2Cl3)2 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.48 Å) and four longer (3.56 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.81 Å. V3+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All V–O bond lengths are 2.03 Å. Both V–Cl bond lengths are 2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.},
doi = {10.17188/1280468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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