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Title: Materials Data on CsTlF3 by Materials Project

Abstract

CsTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight TlF6 octahedra. All Cs–F bond lengths are 3.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form TlF6 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 Tl–F bond lengths are 2.67 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form TlF6 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 Tl–F bond lengths are 2.21 Å. F is bonded in a 6-coordinate geometry to four equivalent Cs and two Tl atoms.

Authors:
Publication Date:
Other Number(s):
mp-1078203
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; CsTlF3; Cs-F-Tl
OSTI Identifier:
1688218
DOI:
https://doi.org/10.17188/1688218

Citation Formats

The Materials Project. Materials Data on CsTlF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688218.
The Materials Project. Materials Data on CsTlF3 by Materials Project. United States. doi:https://doi.org/10.17188/1688218
The Materials Project. 2020. "Materials Data on CsTlF3 by Materials Project". United States. doi:https://doi.org/10.17188/1688218. https://www.osti.gov/servlets/purl/1688218. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1688218,
title = {Materials Data on CsTlF3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight TlF6 octahedra. All Cs–F bond lengths are 3.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form TlF6 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 Tl–F bond lengths are 2.67 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form TlF6 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 Tl–F bond lengths are 2.21 Å. F is bonded in a 6-coordinate geometry to four equivalent Cs and two Tl atoms.},
doi = {10.17188/1688218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}