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Title: Materials Data on Ba3Si23 by Materials Project

Abstract

Ba3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si site, Si is bonded to four Ba and four Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-two SiBa4Si4 tetrahedra, edges with two equivalent SiBa4Si4 tetrahedra, and faces with eight SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-four SiBa4Si4 tetrahedra and faces with eight equivalent SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42more » Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the fifth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with nineteen SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with four SiBa4Si4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with twenty-one SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with three SiBa4Si4 tetrahedra. The Si–Ba bond length is 3.83 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Ba bond length is 3.95 Å. The Si–Si bond length is 2.49 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å.« less

Publication Date:
Other Number(s):
mp-30186
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; Ba3Si23; Ba-Si
OSTI Identifier:
1204603
DOI:
https://doi.org/10.17188/1204603

Citation Formats

The Materials Project. Materials Data on Ba3Si23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204603.
The Materials Project. Materials Data on Ba3Si23 by Materials Project. United States. doi:https://doi.org/10.17188/1204603
The Materials Project. 2020. "Materials Data on Ba3Si23 by Materials Project". United States. doi:https://doi.org/10.17188/1204603. https://www.osti.gov/servlets/purl/1204603. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204603,
title = {Materials Data on Ba3Si23 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si site, Si is bonded to four Ba and four Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-two SiBa4Si4 tetrahedra, edges with two equivalent SiBa4Si4 tetrahedra, and faces with eight SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-four SiBa4Si4 tetrahedra and faces with eight equivalent SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the fifth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with nineteen SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with four SiBa4Si4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with twenty-one SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with three SiBa4Si4 tetrahedra. The Si–Ba bond length is 3.83 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Ba bond length is 3.95 Å. The Si–Si bond length is 2.49 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å.},
doi = {10.17188/1204603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}