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Title: Materials Data on Ba2Tl3Au by Materials Project

Abstract

Ba2AuTl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent Au and nine Tl atoms. There are one shorter (3.51 Å) and two longer (3.65 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.61–4.03 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine Tl atoms. There are two shorter (3.76 Å) and one longer (3.95 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.55–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.99–3.36 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Ba, one Au, and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.13 Å. In the second Tl site, Tl is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and one Tl atom. The Tl–Tl bond lengthmore » is 3.25 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Ba, one Au, and three Tl atoms.« less

Publication Date:
Other Number(s):
mp-1228331
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; Ba2Tl3Au; Au-Ba-Tl
OSTI Identifier:
1677939
DOI:
https://doi.org/10.17188/1677939

Citation Formats

The Materials Project. Materials Data on Ba2Tl3Au by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677939.
The Materials Project. Materials Data on Ba2Tl3Au by Materials Project. United States. doi:https://doi.org/10.17188/1677939
The Materials Project. 2019. "Materials Data on Ba2Tl3Au by Materials Project". United States. doi:https://doi.org/10.17188/1677939. https://www.osti.gov/servlets/purl/1677939. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1677939,
title = {Materials Data on Ba2Tl3Au by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2AuTl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent Au and nine Tl atoms. There are one shorter (3.51 Å) and two longer (3.65 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.61–4.03 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine Tl atoms. There are two shorter (3.76 Å) and one longer (3.95 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.55–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.99–3.36 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Ba, one Au, and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.13 Å. In the second Tl site, Tl is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and one Tl atom. The Tl–Tl bond length is 3.25 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Ba, one Au, and three Tl atoms.},
doi = {10.17188/1677939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}