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Title: Materials Data on Tl5Se2Br by Materials Project

Abstract

Tl5Se2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form distorted TlSe3Br2 square pyramids that share corners with four equivalent TlSe4Br2 octahedra, corners with twelve equivalent TlSe3Br2 square pyramids, edges with seven equivalent TlSe3Br2 square pyramids, faces with two equivalent TlSe4Br2 octahedra, and a faceface with one TlSe3Br2 square pyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are one shorter (3.08 Å) and two longer (3.30 Å) Tl–Se bond lengths. Both Tl–Br bond lengths are 3.67 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form TlSe4Br2 octahedra that share corners with six equivalent TlSe4Br2 octahedra, corners with sixteen equivalent TlSe3Br2 square pyramids, and faces with eight equivalent TlSe3Br2 square pyramids. The corner-sharing octahedra tilt angles range from 0–40°. All Tl–Se bond lengths are 3.31 Å. Both Tl–Br bond lengths are 3.37 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28921
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; Tl5Se2Br; Br-Se-Tl
OSTI Identifier:
1202991
DOI:
https://doi.org/10.17188/1202991

Citation Formats

The Materials Project. Materials Data on Tl5Se2Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202991.
The Materials Project. Materials Data on Tl5Se2Br by Materials Project. United States. doi:https://doi.org/10.17188/1202991
The Materials Project. 2020. "Materials Data on Tl5Se2Br by Materials Project". United States. doi:https://doi.org/10.17188/1202991. https://www.osti.gov/servlets/purl/1202991. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202991,
title = {Materials Data on Tl5Se2Br by Materials Project},
author = {The Materials Project},
abstractNote = {Tl5Se2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form distorted TlSe3Br2 square pyramids that share corners with four equivalent TlSe4Br2 octahedra, corners with twelve equivalent TlSe3Br2 square pyramids, edges with seven equivalent TlSe3Br2 square pyramids, faces with two equivalent TlSe4Br2 octahedra, and a faceface with one TlSe3Br2 square pyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are one shorter (3.08 Å) and two longer (3.30 Å) Tl–Se bond lengths. Both Tl–Br bond lengths are 3.67 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form TlSe4Br2 octahedra that share corners with six equivalent TlSe4Br2 octahedra, corners with sixteen equivalent TlSe3Br2 square pyramids, and faces with eight equivalent TlSe3Br2 square pyramids. The corner-sharing octahedra tilt angles range from 0–40°. All Tl–Se bond lengths are 3.31 Å. Both Tl–Br bond lengths are 3.37 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.},
doi = {10.17188/1202991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}