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Title: Materials Data on V4(OF3)3 by Materials Project

Abstract

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There is one shorter (1.98 Å) and one longer (2.00 Å) V–O bond length. There is three shorter (1.95 Å) and one longer (1.96 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There is one shorter (1.70 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the third V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There is one shorter (1.68 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharingmore » VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There is one shorter (1.94 Å) and one longer (1.96 Å) V–O bond length. There is two shorter (1.97 Å) and two longer (2.00 Å) V–F bond length. In the fifth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.04 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.97–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774388
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; V4(OF3)3; F-O-V
OSTI Identifier:
1302549
DOI:
10.17188/1302549

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V4(OF3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302549.
Persson, Kristin, & Project, Materials. Materials Data on V4(OF3)3 by Materials Project. United States. doi:10.17188/1302549.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V4(OF3)3 by Materials Project". United States. doi:10.17188/1302549. https://www.osti.gov/servlets/purl/1302549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302549,
title = {Materials Data on V4(OF3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There is one shorter (1.98 Å) and one longer (2.00 Å) V–O bond length. There is three shorter (1.95 Å) and one longer (1.96 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There is one shorter (1.70 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the third V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There is one shorter (1.68 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There is one shorter (1.94 Å) and one longer (1.96 Å) V–O bond length. There is two shorter (1.97 Å) and two longer (2.00 Å) V–F bond length. In the fifth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.04 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.97–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.},
doi = {10.17188/1302549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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