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Title: Materials Data on VO2F by Materials Project

Abstract

FVO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) V–F bond lengths. In the third V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.65–2.21 Å. There are one shorter (1.95 Å) and one longer (2.13 Å) V–F bond lengths. In the fourth V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distancesmore » ranging from 1.64–2.26 Å. There is one shorter (1.89 Å) and one longer (1.98 Å) V–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.« less

Publication Date:
Other Number(s):
mp-778616
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; VO2F; F-O-V
OSTI Identifier:
1305653
DOI:
10.17188/1305653

Citation Formats

The Materials Project. Materials Data on VO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305653.
The Materials Project. Materials Data on VO2F by Materials Project. United States. doi:10.17188/1305653.
The Materials Project. 2020. "Materials Data on VO2F by Materials Project". United States. doi:10.17188/1305653. https://www.osti.gov/servlets/purl/1305653. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1305653,
title = {Materials Data on VO2F by Materials Project},
author = {The Materials Project},
abstractNote = {FVO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) V–F bond lengths. In the third V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.65–2.21 Å. There are one shorter (1.95 Å) and one longer (2.13 Å) V–F bond lengths. In the fourth V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. There is one shorter (1.89 Å) and one longer (1.98 Å) V–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.},
doi = {10.17188/1305653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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