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Title: Materials Data on TlSbAu by Materials Project

Abstract

AuTlSb is Marcasite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Au–Tl bond distances ranging from 2.99–3.06 Å. There are two shorter (2.78 Å) and one longer (2.83 Å) Au–Sb bond lengths. In the second Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–79°. There are a spread of Au–Tl bond distances ranging from 2.97–3.00 Å. There are a spread of Au–Sb bond distances ranging from 2.76–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three Au2+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Sb3- site, Sb3- is bonded in amore » 4-coordinate geometry to three Au2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542839
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; TlSbAu; Au-Sb-Tl
OSTI Identifier:
1266754
DOI:
10.17188/1266754

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlSbAu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266754.
Persson, Kristin, & Project, Materials. Materials Data on TlSbAu by Materials Project. United States. doi:10.17188/1266754.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlSbAu by Materials Project". United States. doi:10.17188/1266754. https://www.osti.gov/servlets/purl/1266754. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266754,
title = {Materials Data on TlSbAu by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AuTlSb is Marcasite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Au–Tl bond distances ranging from 2.99–3.06 Å. There are two shorter (2.78 Å) and one longer (2.83 Å) Au–Sb bond lengths. In the second Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–79°. There are a spread of Au–Tl bond distances ranging from 2.97–3.00 Å. There are a spread of Au–Sb bond distances ranging from 2.76–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three Au2+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to three Au2+ atoms.},
doi = {10.17188/1266754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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