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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 24–34°. There is one shorter (1.99 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.97 Å. 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 (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.06 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 23–33°. There is one shorter (1.68 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.03 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.more » The corner-sharing octahedra tilt angles range from 23–32°. There is one shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.01 Å. 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 23–33°. 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 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 23–34°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 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 25–34°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 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 21–33°. 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 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

Publication Date:
Other Number(s):
mp-764879
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:
1295414
DOI:
10.17188/1295414

Citation Formats

The Materials Project. Materials Data on V4(OF3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295414.
The Materials Project. Materials Data on V4(OF3)3 by Materials Project. United States. doi:10.17188/1295414.
The Materials Project. 2020. "Materials Data on V4(OF3)3 by Materials Project". United States. doi:10.17188/1295414. https://www.osti.gov/servlets/purl/1295414. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1295414,
title = {Materials Data on V4(OF3)3 by Materials Project},
author = {The Materials Project},
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 24–34°. There is one shorter (1.99 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.97 Å. 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 (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.06 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 23–33°. There is one shorter (1.68 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.03 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 (1.95 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.01 Å. 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 23–33°. 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 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 23–34°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 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 25–34°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 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 21–33°. 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 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 = {10.17188/1295414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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