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Title: Materials Data on Ba4Si20Au3 by Materials Project

Abstract

Ba4Au3Si20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.40- atoms. There are eight shorter (3.35 Å) and twelve longer (3.43 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.40- atoms. All Ba–Si bond lengths are 3.56 Å. Au is bonded in a tetrahedral geometry to four equivalent Si+0.40- atoms. All Au–Si bond lengths are 2.49 Å. There are two inequivalent Si+0.40- sites. In the first Si+0.40- site, Si+0.40- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.40- atoms. All Si–Si bond lengths are 2.41 Å. In the second Si+0.40- site, Si+0.40- is bonded in a distorted single-bond geometry to three Ba2+, one Au, and two equivalent Si+0.40- atoms.

Publication Date:
Other Number(s):
mp-17815
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; Ba4Si20Au3; Au-Ba-Si
OSTI Identifier:
1192710
DOI:
https://doi.org/10.17188/1192710

Citation Formats

The Materials Project. Materials Data on Ba4Si20Au3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192710.
The Materials Project. Materials Data on Ba4Si20Au3 by Materials Project. United States. doi:https://doi.org/10.17188/1192710
The Materials Project. 2020. "Materials Data on Ba4Si20Au3 by Materials Project". United States. doi:https://doi.org/10.17188/1192710. https://www.osti.gov/servlets/purl/1192710. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192710,
title = {Materials Data on Ba4Si20Au3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Au3Si20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.40- atoms. There are eight shorter (3.35 Å) and twelve longer (3.43 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.40- atoms. All Ba–Si bond lengths are 3.56 Å. Au is bonded in a tetrahedral geometry to four equivalent Si+0.40- atoms. All Au–Si bond lengths are 2.49 Å. There are two inequivalent Si+0.40- sites. In the first Si+0.40- site, Si+0.40- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.40- atoms. All Si–Si bond lengths are 2.41 Å. In the second Si+0.40- site, Si+0.40- is bonded in a distorted single-bond geometry to three Ba2+, one Au, and two equivalent Si+0.40- atoms.},
doi = {10.17188/1192710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}