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Title: Materials Data on CsVFeF6 by Materials Project

Abstract

CsVFeF6 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 FeF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.21–3.33 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are two shorter (2.02 Å) and four longer (2.12 Å) Fe–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 V2+ atoms. In the second F1- site,more » F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V2+, and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-1228886
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsVFeF6; Cs-F-Fe-V
OSTI Identifier:
1729287
DOI:
https://doi.org/10.17188/1729287

Citation Formats

The Materials Project. Materials Data on CsVFeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729287.
The Materials Project. Materials Data on CsVFeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1729287
The Materials Project. 2020. "Materials Data on CsVFeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1729287. https://www.osti.gov/servlets/purl/1729287. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729287,
title = {Materials Data on CsVFeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsVFeF6 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 FeF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.21–3.33 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are two shorter (2.02 Å) and four longer (2.12 Å) Fe–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 V2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V2+, and one Fe3+ atom.},
doi = {10.17188/1729287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}