Materials Data on Ba2SmPaO6 by Materials Project

doi:10.17188/1672679

Title: Materials Data on Ba2SmPaO6 by Materials Project

Dataset
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Abstract

Ba2PaSmO6 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 SmO6 octahedra. All Ba–O bond lengths are 3.18 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent SmO6 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. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 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 Sm–O bond lengths are 2.31 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Sm3+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1205602

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; Ba2SmPaO6; Ba-O-Pa-Sm

OSTI Identifier:: 1672679

DOI:: https://doi.org/10.17188/1672679

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                    The Materials Project. Materials Data on Ba2SmPaO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672679.

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                    The Materials Project. Materials Data on Ba2SmPaO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672679

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                    The Materials Project. 2019.  
"Materials Data on Ba2SmPaO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672679.  https://www.osti.gov/servlets/purl/1672679. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1672679,

  title        = {Materials Data on Ba2SmPaO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PaSmO6 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 SmO6 octahedra. All Ba–O bond lengths are 3.18 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent SmO6 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. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 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 Sm–O bond lengths are 2.31 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Sm3+ atom.},

  doi          = {10.17188/1672679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1672679

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