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Title: Materials Data on CaTlF3 by Materials Project

Abstract

CaTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.07–3.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1097061
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; CaTlF3; Ca-F-Tl
OSTI Identifier:
1732253
DOI:
https://doi.org/10.17188/1732253

Citation Formats

The Materials Project. Materials Data on CaTlF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732253.
The Materials Project. Materials Data on CaTlF3 by Materials Project. United States. doi:https://doi.org/10.17188/1732253
The Materials Project. 2020. "Materials Data on CaTlF3 by Materials Project". United States. doi:https://doi.org/10.17188/1732253. https://www.osti.gov/servlets/purl/1732253. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732253,
title = {Materials Data on CaTlF3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.07–3.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1732253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}