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Title: Materials Data on CsVCl3 by Materials Project

Abstract

CsVCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.69 Å) and six longer (3.90 Å) Cs–Cl bond lengths. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.50 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-22977
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsVCl3; Cl-Cs-V
OSTI Identifier:
1199132
DOI:
https://doi.org/10.17188/1199132

Citation Formats

The Materials Project. Materials Data on CsVCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199132.
The Materials Project. Materials Data on CsVCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1199132
The Materials Project. 2020. "Materials Data on CsVCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1199132. https://www.osti.gov/servlets/purl/1199132. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199132,
title = {Materials Data on CsVCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsVCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.69 Å) and six longer (3.90 Å) Cs–Cl bond lengths. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.50 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.},
doi = {10.17188/1199132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}