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Title: Materials Data on Cs2LiAl3F12 by Materials Project

Abstract

Cs2LiAl3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 61–74°. There are three shorter (3.05 Å) and three longer (3.25 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–74°. All Li–F bond lengths are 2.11 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. 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 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+,more » one Li1+, and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-13634
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; Cs2LiAl3F12; Al-Cs-F-Li
OSTI Identifier:
1189696
DOI:
https://doi.org/10.17188/1189696

Citation Formats

The Materials Project. Materials Data on Cs2LiAl3F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189696.
The Materials Project. Materials Data on Cs2LiAl3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1189696
The Materials Project. 2020. "Materials Data on Cs2LiAl3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1189696. https://www.osti.gov/servlets/purl/1189696. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1189696,
title = {Materials Data on Cs2LiAl3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2LiAl3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 61–74°. There are three shorter (3.05 Å) and three longer (3.25 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–74°. All Li–F bond lengths are 2.11 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. 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 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+, one Li1+, and one Al3+ atom.},
doi = {10.17188/1189696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}