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Title: Materials Data on Cs2CuF6 by Materials Project

Abstract

Cs2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.24 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. There is four shorter (1.86 Å) and two longer (1.87 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom.

Publication Date:
Other Number(s):
mp-28692
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; Cs2CuF6; Cs-Cu-F
OSTI Identifier:
1202765
DOI:
https://doi.org/10.17188/1202765

Citation Formats

The Materials Project. Materials Data on Cs2CuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202765.
The Materials Project. Materials Data on Cs2CuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1202765
The Materials Project. 2020. "Materials Data on Cs2CuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1202765. https://www.osti.gov/servlets/purl/1202765. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1202765,
title = {Materials Data on Cs2CuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.24 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. There is four shorter (1.86 Å) and two longer (1.87 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom.},
doi = {10.17188/1202765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}