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Title: Materials Data on Ba3Al3As5 by Materials Project

Abstract

Ba3Al3As5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.29 Å) and three longer (3.72 Å) Ba–As bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent As3- atoms to form distorted BaAs6 octahedra that share corners with twelve equivalent AlAs4 tetrahedra and edges with three equivalent AlAs4 tetrahedra. All Ba–As bond lengths are 3.26 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, and edges with two equivalent AlAs4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.58 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent BaAs6 octahedra, corners with twomore » AlAs4 tetrahedra, and edges with two AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Al–As bond distances ranging from 2.44–2.59 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Ba2+ and three Al3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1203016
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; Ba3Al3As5; Al-As-Ba
OSTI Identifier:
1744503
DOI:
https://doi.org/10.17188/1744503

Citation Formats

The Materials Project. Materials Data on Ba3Al3As5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744503.
The Materials Project. Materials Data on Ba3Al3As5 by Materials Project. United States. doi:https://doi.org/10.17188/1744503
The Materials Project. 2020. "Materials Data on Ba3Al3As5 by Materials Project". United States. doi:https://doi.org/10.17188/1744503. https://www.osti.gov/servlets/purl/1744503. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744503,
title = {Materials Data on Ba3Al3As5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Al3As5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.29 Å) and three longer (3.72 Å) Ba–As bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent As3- atoms to form distorted BaAs6 octahedra that share corners with twelve equivalent AlAs4 tetrahedra and edges with three equivalent AlAs4 tetrahedra. All Ba–As bond lengths are 3.26 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, and edges with two equivalent AlAs4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.58 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent BaAs6 octahedra, corners with two AlAs4 tetrahedra, and edges with two AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Al–As bond distances ranging from 2.44–2.59 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Ba2+ and three Al3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms.},
doi = {10.17188/1744503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}