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Title: Materials Data on Ba4Cu2Si21 by Materials Project

Abstract

Ba4Cu2Si21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.59 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.61 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. All Cu–Si bond lengths are 2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–Si bond lengths. There are thirteen inequivalent Si+0.57- sites. In the first Si+0.57- site,more » Si+0.57- is bonded in a distorted tetrahedral geometry to four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.46 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. There are two shorter (2.40 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are two shorter (2.41 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.42 Å. In the fifth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the sixth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. Both Si–Si bond lengths are 2.42 Å. In the eighth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.47 Å. In the ninth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.48 Å. In the tenth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. In the eleventh Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. In the thirteenth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228302
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; Ba4Cu2Si21; Ba-Cu-Si
OSTI Identifier:
1705699
DOI:
https://doi.org/10.17188/1705699

Citation Formats

The Materials Project. Materials Data on Ba4Cu2Si21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705699.
The Materials Project. Materials Data on Ba4Cu2Si21 by Materials Project. United States. doi:https://doi.org/10.17188/1705699
The Materials Project. 2020. "Materials Data on Ba4Cu2Si21 by Materials Project". United States. doi:https://doi.org/10.17188/1705699. https://www.osti.gov/servlets/purl/1705699. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705699,
title = {Materials Data on Ba4Cu2Si21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Cu2Si21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.59 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.61 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. All Cu–Si bond lengths are 2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–Si bond lengths. There are thirteen inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a distorted tetrahedral geometry to four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.46 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. There are two shorter (2.40 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are two shorter (2.41 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.42 Å. In the fifth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the sixth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. Both Si–Si bond lengths are 2.42 Å. In the eighth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.47 Å. In the ninth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.48 Å. In the tenth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. In the eleventh Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. In the thirteenth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms.},
doi = {10.17188/1705699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}