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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 15–42°. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. There are a spread of V–F bond distances ranging from 1.95–2.17 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 16–34°. There are a spread of V–O bond distances ranging from 1.70–2.07 Å. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. 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 15–40°. There are a spread of V–O bond distances ranging from 1.67–1.94 Å. There are a spread of V–F bond distances ranging from 1.96–2.14 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 octahedramore » tilt angles range from 15–40°. There is two shorter (1.69 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.89–2.07 Å. In the fifth 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 12–42°. There are a spread of V–O bond distances ranging from 1.68–2.14 Å. There are a spread of V–F bond distances ranging from 1.91–2.13 Å. In the sixth 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 12–32°. There is two shorter (1.69 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.90–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear 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 linear 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 distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-764087
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; V2(OF)3; F-O-V
OSTI Identifier:
1294379
DOI:
10.17188/1294379

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V2(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294379.
Persson, Kristin, & Project, Materials. Materials Data on V2(OF)3 by Materials Project. United States. doi:10.17188/1294379.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V2(OF)3 by Materials Project". United States. doi:10.17188/1294379. https://www.osti.gov/servlets/purl/1294379. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1294379,
title = {Materials Data on V2(OF)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 15–42°. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. There are a spread of V–F bond distances ranging from 1.95–2.17 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 16–34°. There are a spread of V–O bond distances ranging from 1.70–2.07 Å. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. 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 15–40°. There are a spread of V–O bond distances ranging from 1.67–1.94 Å. There are a spread of V–F bond distances ranging from 1.96–2.14 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 15–40°. There is two shorter (1.69 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.89–2.07 Å. In the fifth 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 12–42°. There are a spread of V–O bond distances ranging from 1.68–2.14 Å. There are a spread of V–F bond distances ranging from 1.91–2.13 Å. In the sixth 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 12–32°. There is two shorter (1.69 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.90–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear 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 linear 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 distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted 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 = {10.17188/1294379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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