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DOE OSTI · 1206755

Materials Data on SmBPd3 by Materials Project

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Abstract

SmPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Pd atoms to form SmPd12 cuboctahedra that share corners with twelve equivalent SmPd12 cuboctahedra, faces with six equivalent SmPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Sm–Pd bond lengths are 3.08 Å. Pd is bonded to four equivalent Sm and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdSm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.18 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 SmPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEB-Pd-Smcrystal structureSmBPd3

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2020-07-15. Materials Data on SmBPd3 by Materials Project. https://doi.org/10.17188/1206755

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36 MATERIALS SCIENCE↗