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Title: Materials Data on VOF by Materials Project

Abstract

VOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 46–57°. There is one shorter (1.94 Å) and two longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.17 Å. In the second 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 43–55°. There is one shorter (1.93 Å) and two longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.13 Å. There are two 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 3-coordinate geometry to three V3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonalmore » planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763229
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; VOF; F-O-V
OSTI Identifier:
1293323
DOI:
https://doi.org/10.17188/1293323

Citation Formats

The Materials Project. Materials Data on VOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293323.
The Materials Project. Materials Data on VOF by Materials Project. United States. doi:https://doi.org/10.17188/1293323
The Materials Project. 2020. "Materials Data on VOF by Materials Project". United States. doi:https://doi.org/10.17188/1293323. https://www.osti.gov/servlets/purl/1293323. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1293323,
title = {Materials Data on VOF by Materials Project},
author = {The Materials Project},
abstractNote = {VOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 46–57°. There is one shorter (1.94 Å) and two longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.17 Å. In the second 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 43–55°. There is one shorter (1.93 Å) and two longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.13 Å. There are two 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 3-coordinate geometry to three V3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.},
doi = {10.17188/1293323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}