U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228931
- 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; 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}
}