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Title: Materials Data on Ba6Si25 by Materials Project

Abstract

Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å)more » Si–Si bond lengths. In the fourth Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and three equivalent Si+0.48- atoms. In the fifth Si+0.48- site, Si+0.48- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Si+0.48- atoms. Both Si–Si bond lengths are 2.37 Å. In the sixth Si+0.48- site, Si+0.48- is bonded in a 5-coordinate geometry to three Ba2+ and three Si+0.48- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-16094
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; Ba6Si25; Ba-Si
OSTI Identifier:
1191560
DOI:
10.17188/1191560

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba6Si25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191560.
Persson, Kristin, & Project, Materials. Materials Data on Ba6Si25 by Materials Project. United States. doi:10.17188/1191560.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba6Si25 by Materials Project". United States. doi:10.17188/1191560. https://www.osti.gov/servlets/purl/1191560. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1191560,
title = {Materials Data on Ba6Si25 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å) Si–Si bond lengths. In the fourth Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and three equivalent Si+0.48- atoms. In the fifth Si+0.48- site, Si+0.48- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Si+0.48- atoms. Both Si–Si bond lengths are 2.37 Å. In the sixth Si+0.48- site, Si+0.48- is bonded in a 5-coordinate geometry to three Ba2+ and three Si+0.48- atoms.},
doi = {10.17188/1191560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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