U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V3O5F by Materials Project
Abstract
V3O5F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.96 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. The V–F bond length is 2.08 Å. In the third V+3.67+ site, V+3.67+ 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 VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (1.96 Å) and two longer (2.04 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763338
- 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; V3O5F; F-O-V
- OSTI Identifier:
- 1293421
- DOI:
- https://doi.org/10.17188/1293421
Citation Formats
The Materials Project. Materials Data on V3O5F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293421.
The Materials Project. Materials Data on V3O5F by Materials Project. United States. doi:https://doi.org/10.17188/1293421
The Materials Project. 2020.
"Materials Data on V3O5F by Materials Project". United States. doi:https://doi.org/10.17188/1293421. https://www.osti.gov/servlets/purl/1293421. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1293421,
title = {Materials Data on V3O5F by Materials Project},
author = {The Materials Project},
abstractNote = {V3O5F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.96 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. The V–F bond length is 2.08 Å. In the third V+3.67+ site, V+3.67+ 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 VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (1.96 Å) and two longer (2.04 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.81–1.99 Å. The V–F bond length is 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.},
doi = {10.17188/1293421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}