U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsFeCoF6 by Materials Project
Abstract
CsCoFeF6 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 FeF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cs–F bond distances ranging from 3.18–3.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.94 Å) and two longer (2.01 Å) Fe–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (2.00 Å) and four longer (2.08 Å) Co–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 Fe3+ atoms. In the second F1- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226043
- 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; CsFeCoF6; Co-Cs-F-Fe
- OSTI Identifier:
- 1711078
- DOI:
- https://doi.org/10.17188/1711078
Citation Formats
The Materials Project. Materials Data on CsFeCoF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711078.
The Materials Project. Materials Data on CsFeCoF6 by Materials Project. United States. doi:https://doi.org/10.17188/1711078
The Materials Project. 2020.
"Materials Data on CsFeCoF6 by Materials Project". United States. doi:https://doi.org/10.17188/1711078. https://www.osti.gov/servlets/purl/1711078. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711078,
title = {Materials Data on CsFeCoF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCoFeF6 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 FeF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cs–F bond distances ranging from 3.18–3.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.94 Å) and two longer (2.01 Å) Fe–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (2.00 Å) and four longer (2.08 Å) Co–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 Fe3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one Co2+ atom.},
doi = {10.17188/1711078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}