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Title: Materials Data on Ba3Si4 by Materials Project

Abstract

Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.34 Å) and four longer (3.55 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.66 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.58–3.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba and three Si atoms. The Si–Si bond length is 2.43 Å.

Publication Date:
Other Number(s):
mp-1619
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; Ba3Si4; Ba-Si
OSTI Identifier:
1191626
DOI:
10.17188/1191626

Citation Formats

The Materials Project. Materials Data on Ba3Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191626.
The Materials Project. Materials Data on Ba3Si4 by Materials Project. United States. doi:10.17188/1191626.
The Materials Project. 2020. "Materials Data on Ba3Si4 by Materials Project". United States. doi:10.17188/1191626. https://www.osti.gov/servlets/purl/1191626. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1191626,
title = {Materials Data on Ba3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.34 Å) and four longer (3.55 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.66 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.58–3.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba and three Si atoms. The Si–Si bond length is 2.43 Å.},
doi = {10.17188/1191626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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