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Title: 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.

Publication Date:
Other Number(s):
mp-12309
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; 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}
}