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Title: Materials Data on Tl5Se3 by Materials Project

Abstract

Tl5Se3 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 5-coordinate geometry to five Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.56 Å. In the second Tl1+ site, Tl1+ is bonded to six Se+1.67- atoms to form corner-sharing TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are one shorter (3.17 Å) and five longer (3.24 Å) Tl–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-21657
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; Tl5Se3; Se-Tl
OSTI Identifier:
1197097
DOI:
https://doi.org/10.17188/1197097

Citation Formats

The Materials Project. Materials Data on Tl5Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197097.
The Materials Project. Materials Data on Tl5Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1197097
The Materials Project. 2020. "Materials Data on Tl5Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1197097. https://www.osti.gov/servlets/purl/1197097. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1197097,
title = {Materials Data on Tl5Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl5Se3 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 5-coordinate geometry to five Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.56 Å. In the second Tl1+ site, Tl1+ is bonded to six Se+1.67- atoms to form corner-sharing TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are one shorter (3.17 Å) and five longer (3.24 Å) Tl–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.},
doi = {10.17188/1197097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}