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Title: Materials Data on VH4N(OF2)2 by Materials Project

Abstract

VNH4(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VNH4(OF2)2 clusters. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.60 Å. There are a spread of V–F bond distances ranging from 1.84–1.87 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the secondmore » O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are four 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 a distorted bent 150 degrees geometry to one V5+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194544
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; VH4N(OF2)2; F-H-N-O-V
OSTI Identifier:
1681350
DOI:
https://doi.org/10.17188/1681350

Citation Formats

The Materials Project. Materials Data on VH4N(OF2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681350.
The Materials Project. Materials Data on VH4N(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681350
The Materials Project. 2019. "Materials Data on VH4N(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681350. https://www.osti.gov/servlets/purl/1681350. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681350,
title = {Materials Data on VH4N(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VNH4(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VNH4(OF2)2 clusters. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.60 Å. There are a spread of V–F bond distances ranging from 1.84–1.87 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two 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 water-like geometry to one N1- and one H1+ atom. There are four 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 a distorted bent 150 degrees geometry to one V5+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.},
doi = {10.17188/1681350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}