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 Pm space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.90 Å) and two longer (1.92 Å) V–O bond length. Both V–F bond lengths are 2.09 Å. In the second V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.93–2.03 Å. Both V–F bond lengths are 2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 1.86–2.03 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5Fmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763908
- 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:
- 1294048
- DOI:
- https://doi.org/10.17188/1294048
Citation Formats
The Materials Project. Materials Data on V3O5F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294048.
The Materials Project. Materials Data on V3O5F by Materials Project. United States. doi:https://doi.org/10.17188/1294048
The Materials Project. 2020.
"Materials Data on V3O5F by Materials Project". United States. doi:https://doi.org/10.17188/1294048. https://www.osti.gov/servlets/purl/1294048. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1294048,
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 Pm space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.90 Å) and two longer (1.92 Å) V–O bond length. Both V–F bond lengths are 2.09 Å. In the second V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.93–2.03 Å. Both V–F bond lengths are 2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 1.86–2.03 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 VO4F2 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. The V–F bond length is 2.02 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.77–2.01 Å. The V–F bond length is 2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.},
doi = {10.17188/1294048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}