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Title: Materials Data on Cs2LiAlF6 by Materials Project

Abstract

Cs2LiAlF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent AlF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cs–F bond distances ranging from 3.18–3.39 Å. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent AlF6 octahedra. All Li–F bond lengths are 2.05 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Al–F bond lengths are 1.84 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1206808
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; Cs2LiAlF6; Al-Cs-F-Li
OSTI Identifier:
1672933
DOI:
https://doi.org/10.17188/1672933

Citation Formats

The Materials Project. Materials Data on Cs2LiAlF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672933.
The Materials Project. Materials Data on Cs2LiAlF6 by Materials Project. United States. doi:https://doi.org/10.17188/1672933
The Materials Project. 2020. "Materials Data on Cs2LiAlF6 by Materials Project". United States. doi:https://doi.org/10.17188/1672933. https://www.osti.gov/servlets/purl/1672933. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1672933,
title = {Materials Data on Cs2LiAlF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2LiAlF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent AlF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cs–F bond distances ranging from 3.18–3.39 Å. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent AlF6 octahedra. All Li–F bond lengths are 2.05 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Al–F bond lengths are 1.84 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Al3+ atom.},
doi = {10.17188/1672933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}