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Title: Materials Data on Tl5Se2I by Materials Project

Abstract

Tl5Se2I 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 in a 5-coordinate geometry to three equivalent Se2- and two equivalent I1- atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Tl–Se bond lengths. Both Tl–I bond lengths are 3.76 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form corner-sharing TlSe4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.32 Å. Both Tl–I bond lengths are 3.53 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. I1- is bonded in a distorted q6 geometry to ten Tl1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-23488
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; Tl5Se2I; I-Se-Tl
OSTI Identifier:
1199542
DOI:
10.17188/1199542

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tl5Se2I by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1199542.
Persson, Kristin, & Project, Materials. Materials Data on Tl5Se2I by Materials Project. United States. doi:10.17188/1199542.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Tl5Se2I by Materials Project". United States. doi:10.17188/1199542. https://www.osti.gov/servlets/purl/1199542. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1199542,
title = {Materials Data on Tl5Se2I by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tl5Se2I 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 in a 5-coordinate geometry to three equivalent Se2- and two equivalent I1- atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Tl–Se bond lengths. Both Tl–I bond lengths are 3.76 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form corner-sharing TlSe4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.32 Å. Both Tl–I bond lengths are 3.53 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. I1- is bonded in a distorted q6 geometry to ten Tl1+ atoms.},
doi = {10.17188/1199542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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