Materials Data on ScBPd3 by Materials Project

doi:10.17188/1349863

Title: Materials Data on ScBPd3 by Materials Project

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Abstract

ScPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Pd atoms to form ScPd12 cuboctahedra that share corners with twelve equivalent ScPd12 cuboctahedra, faces with six equivalent ScPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Sc–Pd bond lengths are 2.99 Å. Pd is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.12 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent ScPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1017631

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; ScBPd3; B-Pd-Sc

OSTI Identifier:: 1349863

DOI:: https://doi.org/10.17188/1349863

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                    The Materials Project. Materials Data on ScBPd3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1349863.

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                    The Materials Project. Materials Data on ScBPd3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1349863

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                    The Materials Project. 2020.  
"Materials Data on ScBPd3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1349863.  https://www.osti.gov/servlets/purl/1349863. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1349863,

  title        = {Materials Data on ScBPd3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Pd atoms to form ScPd12 cuboctahedra that share corners with twelve equivalent ScPd12 cuboctahedra, faces with six equivalent ScPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Sc–Pd bond lengths are 2.99 Å. Pd is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.12 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent ScPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1349863},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1349863

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