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Title: Materials Data on TlVCl3 by Materials Project

Abstract

VTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.52 Å) and six longer (3.79 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent V2+ and four equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1206817
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; TlVCl3; Cl-Tl-V
OSTI Identifier:
1715663
DOI:
https://doi.org/10.17188/1715663

Citation Formats

The Materials Project. Materials Data on TlVCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715663.
The Materials Project. Materials Data on TlVCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1715663
The Materials Project. 2020. "Materials Data on TlVCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1715663. https://www.osti.gov/servlets/purl/1715663. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715663,
title = {Materials Data on TlVCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {VTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.52 Å) and six longer (3.79 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent V2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1715663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}