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Title: Materials Data on Tl5BrCl4 by Materials Project

Abstract

Tl5BrCl4 is Heusler-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.

Publication Date:
Other Number(s):
mp-1216608
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl5BrCl4; Br-Cl-Tl
OSTI Identifier:
1744973
DOI:
https://doi.org/10.17188/1744973

Citation Formats

The Materials Project. Materials Data on Tl5BrCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744973.
The Materials Project. Materials Data on Tl5BrCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1744973
The Materials Project. 2020. "Materials Data on Tl5BrCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1744973. https://www.osti.gov/servlets/purl/1744973. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744973,
title = {Materials Data on Tl5BrCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl5BrCl4 is Heusler-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.},
doi = {10.17188/1744973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}