U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2NaAl3F12 by Materials Project
Abstract
Cs2NaAl3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to fifteen F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.61 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Na–F bond lengths are 2.33 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There is two shorter (1.78 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-12309
- 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; Cs2NaAl3F12; Al-Cs-F-Na
- OSTI Identifier:
- 1188695
- DOI:
- https://doi.org/10.17188/1188695
Citation Formats
The Materials Project. Materials Data on Cs2NaAl3F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188695.
The Materials Project. Materials Data on Cs2NaAl3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1188695
The Materials Project. 2020.
"Materials Data on Cs2NaAl3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1188695. https://www.osti.gov/servlets/purl/1188695. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1188695,
title = {Materials Data on Cs2NaAl3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaAl3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to fifteen F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.61 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Na–F bond lengths are 2.33 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There is two shorter (1.78 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1188695},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}