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Title: Materials Data on Tl4AuSe3 by Materials Project

Abstract

AuTl4Se3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au2+ is bonded to six Se2- atoms to form corner-sharing AuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.07 Å) and four longer (3.16 Å) Au–Se bond lengths. Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.92–3.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Au2+ and eight equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Au2+ and six equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-1106106
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; Tl4AuSe3; Au-Se-Tl
OSTI Identifier:
1724841
DOI:
https://doi.org/10.17188/1724841

Citation Formats

The Materials Project. Materials Data on Tl4AuSe3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1724841.
The Materials Project. Materials Data on Tl4AuSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1724841
The Materials Project. 2018. "Materials Data on Tl4AuSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1724841. https://www.osti.gov/servlets/purl/1724841. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1724841,
title = {Materials Data on Tl4AuSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {AuTl4Se3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au2+ is bonded to six Se2- atoms to form corner-sharing AuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.07 Å) and four longer (3.16 Å) Au–Se bond lengths. Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.92–3.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Au2+ and eight equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Au2+ and six equivalent Tl1+ atoms.},
doi = {10.17188/1724841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}