Materials Data on Ba3PuO6 by Materials Project

doi:10.17188/1656417

Title: Materials Data on Ba3PuO6 by Materials Project

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Abstract

Ba3PuO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent PuO6 octahedra. All Ba–O bond lengths are 3.26 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.53 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Pu6+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1205571

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; Ba3PuO6; Ba-O-Pu

OSTI Identifier:: 1656417

DOI:: https://doi.org/10.17188/1656417

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                    The Materials Project. Materials Data on Ba3PuO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656417.

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                    The Materials Project. Materials Data on Ba3PuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656417

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                    The Materials Project. 2019.  
"Materials Data on Ba3PuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656417.  https://www.osti.gov/servlets/purl/1656417. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1656417,

  title        = {Materials Data on Ba3PuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3PuO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent PuO6 octahedra. All Ba–O bond lengths are 3.26 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.53 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Pu6+ atom.},

  doi          = {10.17188/1656417},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1656417

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