Materials Data on Ba4Al5 by Materials Project

doi:10.17188/1201151

Title: Materials Data on Ba4Al5 by Materials Project

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Abstract

Al5Ba4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.54 Å) and six longer (3.61 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seven Al atoms. There are three shorter (3.63 Å) and four longer (3.73 Å) Ba–Al bond lengths. 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 (2.75 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-2631

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba4Al5; Al-Ba

OSTI Identifier:: 1201151

DOI:: https://doi.org/10.17188/1201151

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                    The Materials Project. Materials Data on Ba4Al5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201151.

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                    The Materials Project. Materials Data on Ba4Al5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201151

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                    The Materials Project. 2020.  
"Materials Data on Ba4Al5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201151.  https://www.osti.gov/servlets/purl/1201151. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1201151,

  title        = {Materials Data on Ba4Al5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al5Ba4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.54 Å) and six longer (3.61 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seven Al atoms. There are three shorter (3.63 Å) and four longer (3.73 Å) Ba–Al bond lengths. 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 (2.75 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.},

  doi          = {10.17188/1201151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201151

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