U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V2O3F by Materials Project
Abstract
V2O3F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.94 Å) and two longer (2.07 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All V–O bond lengths are 1.97 Å. Both V–F bond lengths are 2.00 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2-more »
- Publication Date:
- Other Number(s):
- mp-849388
- 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; crystal structure; F-O-V; V2O3F
- OSTI Identifier:
- 1308223
- DOI:
- https://doi.org/10.17188/1308223
Citation Formats
Materials Data on V2O3F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308223.
Materials Data on V2O3F by Materials Project. United States. doi:https://doi.org/10.17188/1308223
2020.
"Materials Data on V2O3F by Materials Project". United States. doi:https://doi.org/10.17188/1308223. https://www.osti.gov/servlets/purl/1308223. Pub date:Tue Jul 21 20:00:00 EDT 2020
@article{osti_1308223,
title = {Materials Data on V2O3F by Materials Project},
abstractNote = {V2O3F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.94 Å) and two longer (2.07 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All V–O bond lengths are 1.97 Å. Both V–F bond lengths are 2.00 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. F1- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms.},
doi = {10.17188/1308223},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}