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Title: Materials Data on TlPAuSe3 by Materials Project

Abstract

AuTlPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au1- is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent Se+1.67- atoms. Both Au–Tl bond lengths are 3.55 Å. Both Au–Se bond lengths are 2.45 Å. Tl1+ is bonded in a 1-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.75 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.18 Å) and two longer (2.26 Å) P–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 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Au1-, three equivalent Tl1+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-569287
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; TlPAuSe3; Au-P-Se-Tl
OSTI Identifier:
1275020
DOI:
10.17188/1275020

Citation Formats

The Materials Project. Materials Data on TlPAuSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275020.
The Materials Project. Materials Data on TlPAuSe3 by Materials Project. United States. doi:10.17188/1275020.
The Materials Project. 2020. "Materials Data on TlPAuSe3 by Materials Project". United States. doi:10.17188/1275020. https://www.osti.gov/servlets/purl/1275020. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1275020,
title = {Materials Data on TlPAuSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {AuTlPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au1- is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent Se+1.67- atoms. Both Au–Tl bond lengths are 3.55 Å. Both Au–Se bond lengths are 2.45 Å. Tl1+ is bonded in a 1-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.75 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.18 Å) and two longer (2.26 Å) P–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 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Au1-, three equivalent Tl1+, and one P5+ atom.},
doi = {10.17188/1275020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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