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Title: Materials Data on Tl9SbSe6 by Materials Project

Abstract

Tl9SbSe6 crystallizes in the tetragonal I4/m 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 Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.75 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.40 Å) and two longer (3.78 Å) Tl–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (2.94 Å) and four longer (2.97 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-676274
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; Tl9SbSe6; Sb-Se-Tl
OSTI Identifier:
1282986
DOI:
https://doi.org/10.17188/1282986

Citation Formats

The Materials Project. Materials Data on Tl9SbSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282986.
The Materials Project. Materials Data on Tl9SbSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1282986
The Materials Project. 2020. "Materials Data on Tl9SbSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1282986. https://www.osti.gov/servlets/purl/1282986. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282986,
title = {Materials Data on Tl9SbSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl9SbSe6 crystallizes in the tetragonal I4/m 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 Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.75 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.40 Å) and two longer (3.78 Å) Tl–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (2.94 Å) and four longer (2.97 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.},
doi = {10.17188/1282986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}