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Title: Materials Data on Cs2TlGaF6 by Materials Project

Abstract

Cs2TlGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.32 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.73 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Tl1+, and one Ga3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-989558
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; Cs2TlGaF6; Cs-F-Ga-Tl
OSTI Identifier:
1316857
DOI:
https://doi.org/10.17188/1316857

Citation Formats

The Materials Project. Materials Data on Cs2TlGaF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316857.
The Materials Project. Materials Data on Cs2TlGaF6 by Materials Project. United States. doi:https://doi.org/10.17188/1316857
The Materials Project. 2020. "Materials Data on Cs2TlGaF6 by Materials Project". United States. doi:https://doi.org/10.17188/1316857. https://www.osti.gov/servlets/purl/1316857. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1316857,
title = {Materials Data on Cs2TlGaF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2TlGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.32 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.73 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Tl1+, and one Ga3+ atom.},
doi = {10.17188/1316857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}