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Title: Materials Data on VO2F by Materials Project

Abstract

FVO2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first 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 8–42°. There are a spread of V–O bond distances ranging from 1.66–2.10 Å. There are one shorter (2.04 Å) and one longer (2.25 Å) V–F bond lengths. In the second 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 9–42°. There are a spread of V–O bond distances ranging from 1.66–2.15 Å. There is one shorter (1.93 Å) and one longer (1.96 Å) V–F bond length. 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 8–38°. There are a spread of V–O bond distances ranging from 1.65–2.14 Å. There is one shorter (1.86 Å) and one longer (1.99 Å) V–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distortedmore » bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are three 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 2-coordinate geometry to two V5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-849475
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; VO2F; F-O-V
OSTI Identifier:
1281972
DOI:
https://doi.org/10.17188/1281972

Citation Formats

The Materials Project. Materials Data on VO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281972.
The Materials Project. Materials Data on VO2F by Materials Project. United States. doi:https://doi.org/10.17188/1281972
The Materials Project. 2020. "Materials Data on VO2F by Materials Project". United States. doi:https://doi.org/10.17188/1281972. https://www.osti.gov/servlets/purl/1281972. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281972,
title = {Materials Data on VO2F by Materials Project},
author = {The Materials Project},
abstractNote = {FVO2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first 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 8–42°. There are a spread of V–O bond distances ranging from 1.66–2.10 Å. There are one shorter (2.04 Å) and one longer (2.25 Å) V–F bond lengths. In the second 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 9–42°. There are a spread of V–O bond distances ranging from 1.66–2.15 Å. There is one shorter (1.93 Å) and one longer (1.96 Å) V–F bond length. 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 8–38°. There are a spread of V–O bond distances ranging from 1.65–2.14 Å. There is one shorter (1.86 Å) and one longer (1.99 Å) V–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are three 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 2-coordinate geometry to two V5+ atoms.},
doi = {10.17188/1281972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}