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Title: Materials Data on VN(OF)2 by Materials Project

Abstract

V2NO4F3NF crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two monofluoroamine molecules and two V2NO4F3 ribbons oriented in the (1, 0, 0) direction. In each V2NO4F3 ribbon, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.61–1.86 Å. There is one shorter (1.80 Å) and one longer (2.12 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.77–2.40 Å. There is one shorter (1.79 Å) and one longer (1.92 Å) V–F bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one N1+ atom. In the third O2- site, O2- is bonded in amore » water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1192023
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; VN(OF)2; F-N-O-V
OSTI Identifier:
1740542
DOI:
https://doi.org/10.17188/1740542

Citation Formats

The Materials Project. Materials Data on VN(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740542.
The Materials Project. Materials Data on VN(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740542
The Materials Project. 2020. "Materials Data on VN(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740542. https://www.osti.gov/servlets/purl/1740542. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740542,
title = {Materials Data on VN(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V2NO4F3NF crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two monofluoroamine molecules and two V2NO4F3 ribbons oriented in the (1, 0, 0) direction. In each V2NO4F3 ribbon, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.61–1.86 Å. There is one shorter (1.80 Å) and one longer (2.12 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.77–2.40 Å. There is one shorter (1.79 Å) and one longer (1.92 Å) V–F bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one N1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.},
doi = {10.17188/1740542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}