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Title: Materials Data on V3(O2F)2 by Materials Project

Abstract

V3(O2F)2 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 V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) V–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-764046
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; V3(O2F)2; F-O-V
OSTI Identifier:
1294301
DOI:
https://doi.org/10.17188/1294301

Citation Formats

The Materials Project. Materials Data on V3(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294301.
The Materials Project. Materials Data on V3(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1294301
The Materials Project. 2020. "Materials Data on V3(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1294301. https://www.osti.gov/servlets/purl/1294301. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1294301,
title = {Materials Data on V3(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3(O2F)2 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 V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) V–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.},
doi = {10.17188/1294301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}