Materials Data on Ba4PdO6 by Materials Project

doi:10.17188/1307621

Title: Materials Data on Ba4PdO6 by Materials Project

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Abstract

Ba4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.12 Å. O2- is bonded to five Ba2+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-782050

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; Ba4PdO6; Ba-O-Pd

OSTI Identifier:: 1307621

DOI:: https://doi.org/10.17188/1307621

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                    The Materials Project. Materials Data on Ba4PdO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307621.

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                    The Materials Project. Materials Data on Ba4PdO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307621

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                    The Materials Project. 2020.  
"Materials Data on Ba4PdO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307621.  https://www.osti.gov/servlets/purl/1307621. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1307621,

  title        = {Materials Data on Ba4PdO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.12 Å. O2- is bonded to five Ba2+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},

  doi          = {10.17188/1307621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1307621

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