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Title: Materials Data on VH4NF4 by Materials Project

Abstract

VF4NH4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of twenty ammonium molecules and two VF4 sheets oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of V–F bond distances ranging from 1.91–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometrymore » to two equivalent V3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196824
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; VH4NF4; F-H-N-V
OSTI Identifier:
1712152
DOI:
https://doi.org/10.17188/1712152

Citation Formats

The Materials Project. Materials Data on VH4NF4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1712152.
The Materials Project. Materials Data on VH4NF4 by Materials Project. United States. doi:https://doi.org/10.17188/1712152
The Materials Project. 2019. "Materials Data on VH4NF4 by Materials Project". United States. doi:https://doi.org/10.17188/1712152. https://www.osti.gov/servlets/purl/1712152. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1712152,
title = {Materials Data on VH4NF4 by Materials Project},
author = {The Materials Project},
abstractNote = {VF4NH4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of twenty ammonium molecules and two VF4 sheets oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of V–F bond distances ranging from 1.91–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.},
doi = {10.17188/1712152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}