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Title: Materials Data on V3OF11 by Materials Project

Abstract

(VF4)2VOF3 crystallizes in the monoclinic P2_1 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, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. 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 bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+more » atom. The F–V bond length is 1.76 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.77 Å. In the VOF3 sheet, V+4.33+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There is one shorter (1.66 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.23 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.33+ atoms. There are three 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 1-coordinate geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-763903
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V3OF11; F-O-V
OSTI Identifier:
1294043
DOI:
https://doi.org/10.17188/1294043

Citation Formats

The Materials Project. Materials Data on V3OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294043.
The Materials Project. Materials Data on V3OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1294043
The Materials Project. 2020. "Materials Data on V3OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1294043. https://www.osti.gov/servlets/purl/1294043. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1294043,
title = {Materials Data on V3OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {(VF4)2VOF3 crystallizes in the monoclinic P2_1 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, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. 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 bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.76 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.77 Å. In the VOF3 sheet, V+4.33+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There is one shorter (1.66 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.23 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.33+ atoms. There are three 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 1-coordinate geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.},
doi = {10.17188/1294043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}