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Title: Materials Data on V3OF11 by Materials Project

Abstract

(VF4)2VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1-more » is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VOF3 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.80–2.09 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.77–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1101185
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; V3OF11; F-O-V
OSTI Identifier:
1752608
DOI:
https://doi.org/10.17188/1752608

Citation Formats

The Materials Project. Materials Data on V3OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752608.
The Materials Project. Materials Data on V3OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1752608
The Materials Project. 2020. "Materials Data on V3OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1752608. https://www.osti.gov/servlets/purl/1752608. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752608,
title = {Materials Data on V3OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {(VF4)2VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VOF3 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.80–2.09 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.77–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms.},
doi = {10.17188/1752608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}