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Title: Materials Data on VO2 by Materials Project

Abstract

VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.28 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.30 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are tenmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.« less

Publication Date:
Other Number(s):
mp-849511
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:
1308303
DOI:
https://doi.org/10.17188/1308303

Citation Formats

The Materials Project. Materials Data on VO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308303.
The Materials Project. Materials Data on VO2 by Materials Project. United States. doi:https://doi.org/10.17188/1308303
The Materials Project. 2020. "Materials Data on VO2 by Materials Project". United States. doi:https://doi.org/10.17188/1308303. https://www.osti.gov/servlets/purl/1308303. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1308303,
title = {Materials Data on VO2 by Materials Project},
author = {The Materials Project},
abstractNote = {VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.28 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.30 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.},
doi = {10.17188/1308303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}