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Title: Materials Data on VOF by Materials Project

Abstract

VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. There are two shorter (2.09 Å) and one longer (2.16 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. Both V–F bond lengths are 2.09 Å. In the third V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. There are two shorter (2.09 Å) and one longer (2.18 Å) V–Fmore » bond lengths. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.95 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms.« less

Publication Date:
Other Number(s):
mp-779360
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; VOF; F-O-V
OSTI Identifier:
1306330
DOI:
10.17188/1306330

Citation Formats

The Materials Project. Materials Data on VOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306330.
The Materials Project. Materials Data on VOF by Materials Project. United States. doi:10.17188/1306330.
The Materials Project. 2020. "Materials Data on VOF by Materials Project". United States. doi:10.17188/1306330. https://www.osti.gov/servlets/purl/1306330. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1306330,
title = {Materials Data on VOF by Materials Project},
author = {The Materials Project},
abstractNote = {VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. There are two shorter (2.09 Å) and one longer (2.16 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. Both V–F bond lengths are 2.09 Å. In the third V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. There are two shorter (2.09 Å) and one longer (2.18 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.95 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms.},
doi = {10.17188/1306330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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