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Title: Materials Data on CsTlF3 by Materials Project

Abstract

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.

Authors:
Publication Date:
Other Number(s):
mp-998235
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:
1317292
DOI:
https://doi.org/10.17188/1317292

Citation Formats

The Materials Project. Materials Data on CsTlF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317292.
The Materials Project. Materials Data on CsTlF3 by Materials Project. United States. doi:https://doi.org/10.17188/1317292
The Materials Project. 2020. "Materials Data on CsTlF3 by Materials Project". United States. doi:https://doi.org/10.17188/1317292. https://www.osti.gov/servlets/purl/1317292. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1317292,
title = {Materials Data on CsTlF3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.},
doi = {10.17188/1317292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}