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Title: Materials Data on CsCu2F6 by Materials Project

Abstract

CsCu2F6 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 twelve CuF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.13–3.21 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (1.96 Å) Cu–F bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (1.97 Å) Cu–F bond length. 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 Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometrymore » to one Cs1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-14581
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; CsCu2F6; Cs-Cu-F
OSTI Identifier:
1190736
DOI:
10.17188/1190736

Citation Formats

The Materials Project. Materials Data on CsCu2F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190736.
The Materials Project. Materials Data on CsCu2F6 by Materials Project. United States. doi:10.17188/1190736.
The Materials Project. 2020. "Materials Data on CsCu2F6 by Materials Project". United States. doi:10.17188/1190736. https://www.osti.gov/servlets/purl/1190736. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190736,
title = {Materials Data on CsCu2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCu2F6 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 twelve CuF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.13–3.21 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (1.96 Å) Cu–F bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (1.97 Å) Cu–F bond length. 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 Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms.},
doi = {10.17188/1190736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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