Materials Data on Ba5Al5Pb by Materials Project

doi:10.17188/1274709

Title: Materials Data on Ba5Al5Pb by Materials Project

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Abstract

Ba5Al5Pb 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 six Al and three equivalent Pb atoms. There are three shorter (3.74 Å) and three longer (3.79 Å) Ba–Al bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine Al and one Pb atom. There are three shorter (3.53 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Pb bond length is 3.70 Å. In the third Ba site, Ba is bonded to two equivalent Al and three equivalent Pb atoms to form corner-sharing BaAl2Pb3 trigonal bipyramids. Both Ba–Al bond lengths are 3.63 Å. All Ba–Pb bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.84 Å. Pb is bonded tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-568809

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; Ba5Al5Pb; Al-Ba-Pb

OSTI Identifier:: 1274709

DOI:: https://doi.org/10.17188/1274709

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                    The Materials Project. Materials Data on Ba5Al5Pb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274709.

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                    The Materials Project. Materials Data on Ba5Al5Pb by Materials Project.  United States.  doi:https://doi.org/10.17188/1274709

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                    The Materials Project. 2020.  
"Materials Data on Ba5Al5Pb by Materials Project".  United States.  doi:https://doi.org/10.17188/1274709.  https://www.osti.gov/servlets/purl/1274709. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1274709,

  title        = {Materials Data on Ba5Al5Pb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Al5Pb 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 six Al and three equivalent Pb atoms. There are three shorter (3.74 Å) and three longer (3.79 Å) Ba–Al bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine Al and one Pb atom. There are three shorter (3.53 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Pb bond length is 3.70 Å. In the third Ba site, Ba is bonded to two equivalent Al and three equivalent Pb atoms to form corner-sharing BaAl2Pb3 trigonal bipyramids. Both Ba–Al bond lengths are 3.63 Å. All Ba–Pb bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.84 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.},

  doi          = {10.17188/1274709},

  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/10.17188/1274709

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