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Title: Materials Data on VOF3 by Materials Project

Abstract

VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VOF3 ribbon oriented in the (-1, 1, 0) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There are a spread of V–F bond distances ranging from 1.77–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. The O–V bond length is 1.61 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+more » atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the VOF3 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.03 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.« less

Publication Date:
Other Number(s):
mp-850876
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; VOF3; F-O-V
OSTI Identifier:
1308795
DOI:
10.17188/1308795

Citation Formats

The Materials Project. Materials Data on VOF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308795.
The Materials Project. Materials Data on VOF3 by Materials Project. United States. doi:10.17188/1308795.
The Materials Project. 2020. "Materials Data on VOF3 by Materials Project". United States. doi:10.17188/1308795. https://www.osti.gov/servlets/purl/1308795. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1308795,
title = {Materials Data on VOF3 by Materials Project},
author = {The Materials Project},
abstractNote = {VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VOF3 ribbon oriented in the (-1, 1, 0) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There are a spread of V–F bond distances ranging from 1.77–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. The O–V bond length is 1.61 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the VOF3 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.03 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.},
doi = {10.17188/1308795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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