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Title: Materials Data on CsVNiF6 by Materials Project

Abstract

CsVNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.94 Å) and two longer (2.02 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are two shorter (1.98 Å) and four longer (2.06 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site,more » F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Ni2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228899
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; CsVNiF6; Cs-F-Ni-V
OSTI Identifier:
1681508
DOI:
https://doi.org/10.17188/1681508

Citation Formats

The Materials Project. Materials Data on CsVNiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681508.
The Materials Project. Materials Data on CsVNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1681508
The Materials Project. 2020. "Materials Data on CsVNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1681508. https://www.osti.gov/servlets/purl/1681508. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681508,
title = {Materials Data on CsVNiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsVNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.94 Å) and two longer (2.02 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are two shorter (1.98 Å) and four longer (2.06 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Ni2+ atom.},
doi = {10.17188/1681508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}