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Title: Materials Data on BaSi3Pd by Materials Project

Abstract

BaPdSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.44 Å. Pd2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.48 Å) and one longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Pd2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Pd2+, and two equivalent Si+1.33- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1070137
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaSi3Pd; Ba-Pd-Si
OSTI Identifier:
1688263
DOI:
https://doi.org/10.17188/1688263

Citation Formats

The Materials Project. Materials Data on BaSi3Pd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688263.
The Materials Project. Materials Data on BaSi3Pd by Materials Project. United States. doi:https://doi.org/10.17188/1688263
The Materials Project. 2020. "Materials Data on BaSi3Pd by Materials Project". United States. doi:https://doi.org/10.17188/1688263. https://www.osti.gov/servlets/purl/1688263. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688263,
title = {Materials Data on BaSi3Pd by Materials Project},
author = {The Materials Project},
abstractNote = {BaPdSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.44 Å. Pd2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.48 Å) and one longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Pd2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Pd2+, and two equivalent Si+1.33- atoms.},
doi = {10.17188/1688263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}