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Title: Materials Data on TiV2CrO10 by Materials Project

Abstract

TiV2CrO10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one TiV2CrO10 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent O2- atoms to form TiO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Ti–O bond lengths are 1.84 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent TiO4 tetrahedra and corners with two equivalent CrO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. Cr6+ is bonded to four equivalent O2- atoms to form CrO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Cr–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one V5+ atom.

Publication Date:
Other Number(s):
mp-773510
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; TiV2CrO10; Cr-O-Ti-V
OSTI Identifier:
1301923
DOI:
10.17188/1301923

Citation Formats

The Materials Project. Materials Data on TiV2CrO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301923.
The Materials Project. Materials Data on TiV2CrO10 by Materials Project. United States. doi:10.17188/1301923.
The Materials Project. 2020. "Materials Data on TiV2CrO10 by Materials Project". United States. doi:10.17188/1301923. https://www.osti.gov/servlets/purl/1301923. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1301923,
title = {Materials Data on TiV2CrO10 by Materials Project},
author = {The Materials Project},
abstractNote = {TiV2CrO10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one TiV2CrO10 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent O2- atoms to form TiO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Ti–O bond lengths are 1.84 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent TiO4 tetrahedra and corners with two equivalent CrO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. Cr6+ is bonded to four equivalent O2- atoms to form CrO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Cr–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one V5+ atom.},
doi = {10.17188/1301923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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