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Title: Materials Data on Tl3In5Se8 by Materials Project

Abstract

Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.

Publication Date:
Other Number(s):
mp-1216699
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; Tl3In5Se8; In-Se-Tl
OSTI Identifier:
1752510
DOI:
https://doi.org/10.17188/1752510

Citation Formats

The Materials Project. Materials Data on Tl3In5Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752510.
The Materials Project. Materials Data on Tl3In5Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1752510
The Materials Project. 2020. "Materials Data on Tl3In5Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1752510. https://www.osti.gov/servlets/purl/1752510. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752510,
title = {Materials Data on Tl3In5Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.},
doi = {10.17188/1752510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}