Materials Data on Ba2DyPaO6 by Materials Project

doi:10.17188/1696049

Title: Materials Data on Ba2DyPaO6 by Materials Project

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Abstract

Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 PaO6 octahedra, and faces with four equivalent DyO6 octahedra. All Ba–O bond lengths are 3.14 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.25 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Dy3+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1205636

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; Ba2DyPaO6; Ba-Dy-O-Pa

OSTI Identifier:: 1696049

DOI:: https://doi.org/10.17188/1696049

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                    The Materials Project. Materials Data on Ba2DyPaO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1696049.

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                    The Materials Project. Materials Data on Ba2DyPaO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696049

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                    The Materials Project. 2019.  
"Materials Data on Ba2DyPaO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696049.  https://www.osti.gov/servlets/purl/1696049. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1696049,

  title        = {Materials Data on Ba2DyPaO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 PaO6 octahedra, and faces with four equivalent DyO6 octahedra. All Ba–O bond lengths are 3.14 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.25 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Dy3+ atom.},

  doi          = {10.17188/1696049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1696049

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