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Title: Materials Data on Ba3NaSi23 by Materials Project

Abstract

NaBa3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.38 Å) Na–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Ba bond length is 3.84 Å. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There aremore » a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded to four Ba and four Si atoms to form a mixture of distorted edge and corner-sharing SiBa4Si4 tetrahedra. In the eighth Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. In the ninth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Si bond length is 2.36 Å.« less

Publication Date:
Other Number(s):
mp-18228
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; Ba3NaSi23; Ba-Na-Si
OSTI Identifier:
1192997
DOI:
https://doi.org/10.17188/1192997

Citation Formats

The Materials Project. Materials Data on Ba3NaSi23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192997.
The Materials Project. Materials Data on Ba3NaSi23 by Materials Project. United States. doi:https://doi.org/10.17188/1192997
The Materials Project. 2020. "Materials Data on Ba3NaSi23 by Materials Project". United States. doi:https://doi.org/10.17188/1192997. https://www.osti.gov/servlets/purl/1192997. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192997,
title = {Materials Data on Ba3NaSi23 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBa3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.38 Å) Na–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Ba bond length is 3.84 Å. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded to four Ba and four Si atoms to form a mixture of distorted edge and corner-sharing SiBa4Si4 tetrahedra. In the eighth Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. In the ninth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Si bond length is 2.36 Å.},
doi = {10.17188/1192997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}