skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on V2O3F by Materials Project

Abstract

V2O3F is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. Both V–F bond lengths are 2.04 Å. In the second 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 equivalent VO5F octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.97 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.06 Å. In the third V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There is one shorter (1.77 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.43 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to five O2- andmore » one F1- atom to form distorted VO5F octahedra that share corners with eight VO4F2 octahedra and an edgeedge with one VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.78 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three V+3.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three V+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-763983
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V2O3F; F-O-V
OSTI Identifier:
1294152
DOI:
10.17188/1294152

Citation Formats

The Materials Project. Materials Data on V2O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294152.
The Materials Project. Materials Data on V2O3F by Materials Project. United States. doi:10.17188/1294152.
The Materials Project. 2020. "Materials Data on V2O3F by Materials Project". United States. doi:10.17188/1294152. https://www.osti.gov/servlets/purl/1294152. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1294152,
title = {Materials Data on V2O3F by Materials Project},
author = {The Materials Project},
abstractNote = {V2O3F is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. Both V–F bond lengths are 2.04 Å. In the second 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 equivalent VO5F octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.97 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.06 Å. In the third V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There is one shorter (1.77 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.43 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO4F2 octahedra and an edgeedge with one VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.78 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three V+3.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three V+3.50+ atoms.},
doi = {10.17188/1294152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: