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Title: Materials Data on VO2 by Materials Project

Abstract

VO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.

Publication Date:
Other Number(s):
mp-777469
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; VO2; O-V
OSTI Identifier:
1305101
DOI:
10.17188/1305101

Citation Formats

The Materials Project. Materials Data on VO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305101.
The Materials Project. Materials Data on VO2 by Materials Project. United States. doi:10.17188/1305101.
The Materials Project. 2020. "Materials Data on VO2 by Materials Project". United States. doi:10.17188/1305101. https://www.osti.gov/servlets/purl/1305101. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1305101,
title = {Materials Data on VO2 by Materials Project},
author = {The Materials Project},
abstractNote = {VO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.},
doi = {10.17188/1305101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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