U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsAlCuF6 by Materials Project
Abstract
CsCuAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.40 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are two shorter (1.95 Å) and four longer (2.09 Å) Cu–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is four shorter (1.81 Å) and two longer (1.87 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225941
- 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; CsAlCuF6; Al-Cs-Cu-F
- OSTI Identifier:
- 1687940
- DOI:
- https://doi.org/10.17188/1687940
Citation Formats
The Materials Project. Materials Data on CsAlCuF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1687940.
The Materials Project. Materials Data on CsAlCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1687940
The Materials Project. 2020.
"Materials Data on CsAlCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1687940. https://www.osti.gov/servlets/purl/1687940. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687940,
title = {Materials Data on CsAlCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCuAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.40 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are two shorter (1.95 Å) and four longer (2.09 Å) Cu–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is four shorter (1.81 Å) and two longer (1.87 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.},
doi = {10.17188/1687940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}