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Title: Materials Data on Tl6SBr4 by Materials Project

Abstract

Tl6SBr4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and six equivalent Br1- atoms. The Tl–S bond length is 2.98 Å. There are a spread of Tl–Br bond distances ranging from 3.39–4.05 Å. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Br1- atoms to form distorted corner-sharing TlSBr4 square pyramids. The Tl–S bond length is 2.87 Å. All Tl–Br bond lengths are 3.38 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Br1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1202610
Report Number(s):
mp-28518
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Tl6SBr4; Br-S-Tl

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tl6SBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202610.
Persson, Kristin, & Project, Materials. Materials Data on Tl6SBr4 by Materials Project. United States. https://doi.org/10.17188/1202610
Persson, Kristin, and Project, Materials. Thu . "Materials Data on Tl6SBr4 by Materials Project". United States. https://doi.org/10.17188/1202610. https://www.osti.gov/servlets/purl/1202610.
@article{osti_1202610,
title = {Materials Data on Tl6SBr4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tl6SBr4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and six equivalent Br1- atoms. The Tl–S bond length is 2.98 Å. There are a spread of Tl–Br bond distances ranging from 3.39–4.05 Å. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Br1- atoms to form distorted corner-sharing TlSBr4 square pyramids. The Tl–S bond length is 2.87 Å. All Tl–Br bond lengths are 3.38 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Br1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.},
doi = {10.17188/1202610},
url = {https://www.osti.gov/biblio/1202610}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}