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Title: Materials Data on VTe4Cl4O by Materials Project

Abstract

VTe3OCl4Te crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of sixteen telloy molecules and one VTe3OCl4 framework. In the VTe3OCl4 framework, V2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.70 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–Cl bond distances ranging from 2.40–2.46 Å. There are three inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.33 Å) Te–Cl bond lengths. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.13 Å. In the third Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. O2- is bonded in a linear geometry to two equivalent V2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ and one Te1+ atom. In themore » second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one V2+ and two Te1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one V2+ and one Te1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699570
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; VTe4Cl4O; Cl-O-Te-V
OSTI Identifier:
1285540
DOI:
10.17188/1285540

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on VTe4Cl4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285540.
Persson, Kristin, & Project, Materials. Materials Data on VTe4Cl4O by Materials Project. United States. doi:10.17188/1285540.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on VTe4Cl4O by Materials Project". United States. doi:10.17188/1285540. https://www.osti.gov/servlets/purl/1285540. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285540,
title = {Materials Data on VTe4Cl4O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {VTe3OCl4Te crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of sixteen telloy molecules and one VTe3OCl4 framework. In the VTe3OCl4 framework, V2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.70 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–Cl bond distances ranging from 2.40–2.46 Å. There are three inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.33 Å) Te–Cl bond lengths. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.13 Å. In the third Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. O2- is bonded in a linear geometry to two equivalent V2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one V2+ and two Te1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one V2+ and one Te1+ atom.},
doi = {10.17188/1285540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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