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DOE OSTI · 1696392

Materials Data on ZrBRh3 by Materials Project

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Abstract

ZrRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Rh atoms to form ZrRh12 cuboctahedra that share corners with twelve equivalent ZrRh12 cuboctahedra, faces with six equivalent ZrRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Zr–Rh bond lengths are 2.94 Å. Rh is bonded to four equivalent Zr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhZr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.08 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent ZrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEB-Rh-Zrcrystal structureZrBRh3

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2020-05-02. Materials Data on ZrBRh3 by Materials Project. https://doi.org/10.17188/1696392

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