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Title: Materials Data on Ba5Al5Sn by Materials Project

Abstract

Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to seven Ba, six Al, and three equivalent Sn atoms. There are a spread of Ba–Ba bond distances ranging from 3.81–4.46 Å. There are three shorter (3.74 Å) and three longer (3.78 Å) Ba–Al bond lengths. All Ba–Sn bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba, nine Al, and one Sn atom. There are three shorter (3.52 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Sn bond length is 3.67 Å. In the third Ba site, Ba is bonded to six equivalent Ba, two equivalent Al, and three equivalent Sn atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent SnBa11 trigonal bipyramids, faces with three equivalent SnBa11 trigonal bipyramids, and faces with six equivalent BaBa6Al2Sn3 trigonal bipyramids. Both Ba–Al bond lengths are 3.61 Å. All Ba–Sn bond lengths are 3.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to sixmore » Ba and four Al atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. Sn is bonded to eleven Ba atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent BaBa6Al2Sn3 trigonal bipyramids, faces with three equivalent BaBa6Al2Sn3 trigonal bipyramids, and faces with six equivalent SnBa11 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-570677
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; Ba5Al5Sn; Al-Ba-Sn
OSTI Identifier:
1275850
DOI:
10.17188/1275850

Citation Formats

The Materials Project. Materials Data on Ba5Al5Sn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275850.
The Materials Project. Materials Data on Ba5Al5Sn by Materials Project. United States. doi:10.17188/1275850.
The Materials Project. 2020. "Materials Data on Ba5Al5Sn by Materials Project". United States. doi:10.17188/1275850. https://www.osti.gov/servlets/purl/1275850. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275850,
title = {Materials Data on Ba5Al5Sn by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to seven Ba, six Al, and three equivalent Sn atoms. There are a spread of Ba–Ba bond distances ranging from 3.81–4.46 Å. There are three shorter (3.74 Å) and three longer (3.78 Å) Ba–Al bond lengths. All Ba–Sn bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba, nine Al, and one Sn atom. There are three shorter (3.52 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Sn bond length is 3.67 Å. In the third Ba site, Ba is bonded to six equivalent Ba, two equivalent Al, and three equivalent Sn atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent SnBa11 trigonal bipyramids, faces with three equivalent SnBa11 trigonal bipyramids, and faces with six equivalent BaBa6Al2Sn3 trigonal bipyramids. Both Ba–Al bond lengths are 3.61 Å. All Ba–Sn bond lengths are 3.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. Sn is bonded to eleven Ba atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent BaBa6Al2Sn3 trigonal bipyramids, faces with three equivalent BaBa6Al2Sn3 trigonal bipyramids, and faces with six equivalent SnBa11 trigonal bipyramids.},
doi = {10.17188/1275850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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