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Title: Materials Data on TlCuCl3 by Materials Project

Abstract

TlCuCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cu–Cl bond lengths. 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 CuCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.40–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998147
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; TlCuCl3; Cl-Cu-Tl
OSTI Identifier:
1317267
DOI:
https://doi.org/10.17188/1317267

Citation Formats

The Materials Project. Materials Data on TlCuCl3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1317267.
The Materials Project. Materials Data on TlCuCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317267
The Materials Project. 2017. "Materials Data on TlCuCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317267. https://www.osti.gov/servlets/purl/1317267. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1317267,
title = {Materials Data on TlCuCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCuCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cu–Cl bond lengths. 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 CuCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.40–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1317267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}