U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VO2 by Materials Project
Abstract
VO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma 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 a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1190609
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-V; VO2; crystal structure
- OSTI Identifier:
- 1699181
- DOI:
- https://doi.org/10.17188/1699181
Citation Formats
Materials Data on VO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699181.
Materials Data on VO2 by Materials Project. United States. doi:https://doi.org/10.17188/1699181
2020.
"Materials Data on VO2 by Materials Project". United States. doi:https://doi.org/10.17188/1699181. https://www.osti.gov/servlets/purl/1699181. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1699181,
title = {Materials Data on VO2 by Materials Project},
abstractNote = {VO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma 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 a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.},
doi = {10.17188/1699181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}