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Title: Materials Data on CsCuNiF6 by Materials Project

Abstract

CsNiCuF6 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 NiF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cs–F bond distances ranging from 3.11–3.19 Å. Ni4+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ni–F bond length. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.92 Å) and two longer (1.98 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni4+ atoms. In the second F1- site, F1- is bondedmore » in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni4+, and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-1228931
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; CsCuNiF6; Cs-Cu-F-Ni
OSTI Identifier:
1749138
DOI:
https://doi.org/10.17188/1749138

Citation Formats

The Materials Project. Materials Data on CsCuNiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749138.
The Materials Project. Materials Data on CsCuNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1749138
The Materials Project. 2020. "Materials Data on CsCuNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1749138. https://www.osti.gov/servlets/purl/1749138. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1749138,
title = {Materials Data on CsCuNiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNiCuF6 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 NiF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cs–F bond distances ranging from 3.11–3.19 Å. Ni4+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ni–F bond length. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.92 Å) and two longer (1.98 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni4+, and one Cu1+ atom.},
doi = {10.17188/1749138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}