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Title: Materials Data on V6O5F19 by Materials Project

Abstract

(VOF3)4V2OF7 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; one V2OF7 sheet oriented in the (0, 0, 1) direction; and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There is two shorter (1.77 Å) and two longer (1.96 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ 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 V+4.83+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the fourth F1- site, F1-more » is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The V–O bond length is 2.18 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. In the second V+4.83+ site, V+4.83+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–35°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.94 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.65 Å) and one longer (2.05 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 V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom.« less

Publication Date:
Other Number(s):
mp-849412
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; V6O5F19; F-O-V
OSTI Identifier:
1308237
DOI:
https://doi.org/10.17188/1308237

Citation Formats

The Materials Project. Materials Data on V6O5F19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308237.
The Materials Project. Materials Data on V6O5F19 by Materials Project. United States. doi:https://doi.org/10.17188/1308237
The Materials Project. 2020. "Materials Data on V6O5F19 by Materials Project". United States. doi:https://doi.org/10.17188/1308237. https://www.osti.gov/servlets/purl/1308237. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308237,
title = {Materials Data on V6O5F19 by Materials Project},
author = {The Materials Project},
abstractNote = {(VOF3)4V2OF7 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; one V2OF7 sheet oriented in the (0, 0, 1) direction; and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There is two shorter (1.77 Å) and two longer (1.96 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ 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 V+4.83+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The V–O bond length is 2.18 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. In the second V+4.83+ site, V+4.83+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–35°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.94 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.65 Å) and one longer (2.05 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 V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom.},
doi = {10.17188/1308237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}