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Title: Materials Data on Ba5Si3 by Materials Project

Abstract

Ba5Si3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.40–3.62 Å. In the second Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 square pyramids. There are four shorter (3.52 Å) and one longer (3.61 Å) Ba–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a distorted q6 geometry to nine Ba atoms.

Publication Date:
Other Number(s):
mp-669320
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; Ba5Si3; Ba-Si
OSTI Identifier:
1281571
DOI:
10.17188/1281571

Citation Formats

The Materials Project. Materials Data on Ba5Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281571.
The Materials Project. Materials Data on Ba5Si3 by Materials Project. United States. doi:10.17188/1281571.
The Materials Project. 2020. "Materials Data on Ba5Si3 by Materials Project". United States. doi:10.17188/1281571. https://www.osti.gov/servlets/purl/1281571. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281571,
title = {Materials Data on Ba5Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Si3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.40–3.62 Å. In the second Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 square pyramids. There are four shorter (3.52 Å) and one longer (3.61 Å) Ba–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a distorted q6 geometry to nine Ba atoms.},
doi = {10.17188/1281571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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