U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V3(OF3)2 by Materials Project
Abstract
V3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. Both V–O bond lengths are 2.06 Å. There is two shorter (1.96 Å) and two longer (1.98 Å) V–F bond length. In the second V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.85 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degreesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764333
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; V3(OF3)2; F-O-V
- OSTI Identifier:
- 1294779
- DOI:
- https://doi.org/10.17188/1294779
Citation Formats
The Materials Project. Materials Data on V3(OF3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294779.
The Materials Project. Materials Data on V3(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1294779
The Materials Project. 2020.
"Materials Data on V3(OF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1294779. https://www.osti.gov/servlets/purl/1294779. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1294779,
title = {Materials Data on V3(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. Both V–O bond lengths are 2.06 Å. There is two shorter (1.96 Å) and two longer (1.98 Å) V–F bond length. In the second V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.85 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.33+ atoms.},
doi = {10.17188/1294779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}