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Title: Materials Data on V3(O2F)2 by Materials Project

Abstract

V3(O2F)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO5F octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.95 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.08 Å. In the second V+3.33+ site, V+3.33+ 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 VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.79more » Å) and four longer (1.98 Å) V–O bond length. The V–F bond length is 2.37 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All V–O bond lengths are 2.00 Å. Both V–F bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms.« less

Publication Date:
Other Number(s):
mp-850979
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; V3(O2F)2; F-O-V
OSTI Identifier:
1308879
DOI:
https://doi.org/10.17188/1308879

Citation Formats

The Materials Project. Materials Data on V3(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308879.
The Materials Project. Materials Data on V3(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308879
The Materials Project. 2020. "Materials Data on V3(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308879. https://www.osti.gov/servlets/purl/1308879. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308879,
title = {Materials Data on V3(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3(O2F)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO5F octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.95 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.08 Å. In the second V+3.33+ site, V+3.33+ 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 VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.79 Å) and four longer (1.98 Å) V–O bond length. The V–F bond length is 2.37 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All V–O bond lengths are 2.00 Å. Both V–F bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms.},
doi = {10.17188/1308879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}