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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 are a spread of V–F bond distances ranging from 1.77–1.97 Å. 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. In the second 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. There are six 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 bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+more » atom. The F–V bond length is 1.78 Å. In the fifth 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 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 four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–37°. 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. In the second 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 2.15 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees 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 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 single-bond geometry to one V+4.83+ atom. 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 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.28 Å. In the second 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 (1.64 Å) and one longer (2.03 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. There are six 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 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 distorted bent 150 degrees geometry to two V+4.83+ atoms.« less

Publication Date:
Other Number(s):
mp-850981
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:
1308881
DOI:
https://doi.org/10.17188/1308881

Citation Formats

The Materials Project. Materials Data on V6O5F19 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1308881.
The Materials Project. Materials Data on V6O5F19 by Materials Project. United States. doi:https://doi.org/10.17188/1308881
The Materials Project. 2017. "Materials Data on V6O5F19 by Materials Project". United States. doi:https://doi.org/10.17188/1308881. https://www.osti.gov/servlets/purl/1308881. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1308881,
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 are a spread of V–F bond distances ranging from 1.77–1.97 Å. 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. In the second 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. There are six 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 bent 150 degrees geometry to two equivalent V+4.83+ atoms. 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 1.78 Å. In the fifth 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 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 four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–37°. 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. In the second 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 2.15 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees 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 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 single-bond geometry to one V+4.83+ atom. 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 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.28 Å. In the second 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 (1.64 Å) and one longer (2.03 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. There are six 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 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 distorted bent 150 degrees geometry to two V+4.83+ atoms.},
doi = {10.17188/1308881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}