Materials Data on BaPb3 by Materials Project

doi:10.17188/1196899

Title: Materials Data on BaPb3 by Materials Project

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Abstract

BaPb3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are three shorter (3.72 Å) and nine longer (3.73 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.77 Å) Ba–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Ba and six Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.25–3.53 Å. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four Ba and four equivalent Pb atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-21446

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; BaPb3; Ba-Pb

OSTI Identifier:: 1196899

DOI:: https://doi.org/10.17188/1196899

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                    The Materials Project. Materials Data on BaPb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196899.

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                    The Materials Project. Materials Data on BaPb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196899

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                    The Materials Project. 2020.  
"Materials Data on BaPb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196899.  https://www.osti.gov/servlets/purl/1196899. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1196899,

  title        = {Materials Data on BaPb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPb3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are three shorter (3.72 Å) and nine longer (3.73 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.77 Å) Ba–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Ba and six Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.25–3.53 Å. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four Ba and four equivalent Pb atoms.},

  doi          = {10.17188/1196899},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196899

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