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Title: Materials Data on V2(OF)3 by Materials Project

Abstract

V2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 9–32°. There is two shorter (1.68 Å) and one longer (2.11 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.16 Å. In the second V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of V–O bond distances ranging from 1.70–1.99 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) V–F bond length. In the third V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of V–O bond distances ranging from 1.67–1.92 Å. There are a spread of V–F bond distances ranging from 1.94–2.15 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3more » octahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of V–O bond distances ranging from 1.67–2.11 Å. There are two shorter (1.90 Å) and one longer (2.17 Å) V–F bond lengths. In the fifth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of V–O bond distances ranging from 1.69–2.07 Å. There are a spread of V–F bond distances ranging from 1.95–2.01 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of V–O bond distances ranging from 1.68–1.97 Å. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763169
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; V2(OF)3; F-O-V
OSTI Identifier:
1293263
DOI:
https://doi.org/10.17188/1293263

Citation Formats

The Materials Project. Materials Data on V2(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293263.
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The Materials Project. Materials Data on V2(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1293263
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The Materials Project. 2020. "Materials Data on V2(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1293263. https://www.osti.gov/servlets/purl/1293263. Pub date:Sun May 03 00:00:00 EDT 2020
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@article{osti_1293263,
title = {Materials Data on V2(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {V2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 9–32°. There is two shorter (1.68 Å) and one longer (2.11 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.16 Å. In the second V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of V–O bond distances ranging from 1.70–1.99 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) V–F bond length. In the third V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of V–O bond distances ranging from 1.67–1.92 Å. There are a spread of V–F bond distances ranging from 1.94–2.15 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of V–O bond distances ranging from 1.67–2.11 Å. There are two shorter (1.90 Å) and one longer (2.17 Å) V–F bond lengths. In the fifth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of V–O bond distances ranging from 1.69–2.07 Å. There are a spread of V–F bond distances ranging from 1.95–2.01 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of V–O bond distances ranging from 1.68–1.97 Å. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms.},
doi = {10.17188/1293263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1293263

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