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Title: Materials Data on Tl5Se2Cl by Materials Project

Abstract

Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28920
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; Tl5Se2Cl; Cl-Se-Tl
OSTI Identifier:
1202990
DOI:
https://doi.org/10.17188/1202990

Citation Formats

The Materials Project. Materials Data on Tl5Se2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202990.
The Materials Project. Materials Data on Tl5Se2Cl by Materials Project. United States. doi:https://doi.org/10.17188/1202990
The Materials Project. 2020. "Materials Data on Tl5Se2Cl by Materials Project". United States. doi:https://doi.org/10.17188/1202990. https://www.osti.gov/servlets/purl/1202990. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202990,
title = {Materials Data on Tl5Se2Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.},
doi = {10.17188/1202990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}