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Title: Materials Data on Ba2(CaAl3)3 by Materials Project

Abstract

Ba2(CaAl3)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to three equivalent Ca and nine Al atoms. All Ba–Ca bond lengths are 3.83 Å. There are a spread of Ba–Al bond distances ranging from 3.70–3.96 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to one Ca and ten Al atoms. The Ba–Ca bond length is 3.60 Å. There are a spread of Ba–Al bond distances ranging from 3.36–3.49 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.46 Å) and three longer (3.55 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.26–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to one Ba, three equivalent Ca, and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.41 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry tomore » three equivalent Ba, one Ca, and ten Al atoms. There are a spread of Ca–Al bond distances ranging from 3.37–3.53 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Ba, one Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Ba, three equivalent Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. In the third Al site, Al is bonded to one Ba, five Ca, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing AlBaCa5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–3.00 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Ba, three Ca, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.99 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with six equivalent AlBaCa5Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nine equivalent AlBaCa5Al6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1228507
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; Ba2(CaAl3)3; Al-Ba-Ca
OSTI Identifier:
1652369
DOI:
https://doi.org/10.17188/1652369

Citation Formats

The Materials Project. Materials Data on Ba2(CaAl3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652369.
The Materials Project. Materials Data on Ba2(CaAl3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652369
The Materials Project. 2020. "Materials Data on Ba2(CaAl3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652369. https://www.osti.gov/servlets/purl/1652369. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652369,
title = {Materials Data on Ba2(CaAl3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2(CaAl3)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to three equivalent Ca and nine Al atoms. All Ba–Ca bond lengths are 3.83 Å. There are a spread of Ba–Al bond distances ranging from 3.70–3.96 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to one Ca and ten Al atoms. The Ba–Ca bond length is 3.60 Å. There are a spread of Ba–Al bond distances ranging from 3.36–3.49 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.46 Å) and three longer (3.55 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.26–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to one Ba, three equivalent Ca, and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.41 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to three equivalent Ba, one Ca, and ten Al atoms. There are a spread of Ca–Al bond distances ranging from 3.37–3.53 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Ba, one Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Ba, three equivalent Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. In the third Al site, Al is bonded to one Ba, five Ca, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing AlBaCa5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–3.00 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Ba, three Ca, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.99 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with six equivalent AlBaCa5Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nine equivalent AlBaCa5Al6 cuboctahedra.},
doi = {10.17188/1652369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}