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Title: Materials Data on CaTlCl3 by Materials Project

Abstract

TlCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–Cl bond distances ranging from 2.69–2.71 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.71–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998151
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; CaTlCl3; Ca-Cl-Tl
OSTI Identifier:
1317269
DOI:
https://doi.org/10.17188/1317269

Citation Formats

The Materials Project. Materials Data on CaTlCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317269.
The Materials Project. Materials Data on CaTlCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317269
The Materials Project. 2020. "Materials Data on CaTlCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317269. https://www.osti.gov/servlets/purl/1317269. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317269,
title = {Materials Data on CaTlCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–Cl bond distances ranging from 2.69–2.71 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.71–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1317269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}