U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V3O5F by Materials Project
Abstract
V3O5F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm 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 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 45–54°. There is one shorter (1.94 Å) and four longer (2.01 Å) V–O bond length. The V–F bond length is 2.17 Å. 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 VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. The V–F bond length is 2.09 Å. In the third V+3.67+ site, V+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.87 Å) and two longer (1.93 Å) V–O bond length. There are one shorter (2.10 Å) and one longermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763319
- 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:
- 1293403
- DOI:
- https://doi.org/10.17188/1293403
Citation Formats
The Materials Project. Materials Data on V3O5F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293403.
The Materials Project. Materials Data on V3O5F by Materials Project. United States. doi:https://doi.org/10.17188/1293403
The Materials Project. 2020.
"Materials Data on V3O5F by Materials Project". United States. doi:https://doi.org/10.17188/1293403. https://www.osti.gov/servlets/purl/1293403. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1293403,
title = {Materials Data on V3O5F by Materials Project},
author = {The Materials Project},
abstractNote = {V3O5F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm 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 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 45–54°. There is one shorter (1.94 Å) and four longer (2.01 Å) V–O bond length. The V–F bond length is 2.17 Å. 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 VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. The V–F bond length is 2.09 Å. In the third V+3.67+ site, V+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.87 Å) and two longer (1.93 Å) V–O bond length. There are one shorter (2.10 Å) and one longer (2.12 Å) V–F bond lengths. In the fourth 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 42–53°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. The V–F bond length is 2.12 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. The V–F bond length is 2.08 Å. There are seven 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 T-shaped geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 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 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 = {10.17188/1293403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}