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DOE OSTI · 1350461

Materials Data on YbNiH3 by Materials Project

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Abstract

YbNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent H1- atoms to form YbH12 cuboctahedra that share corners with twelve equivalent YbH12 cuboctahedra, faces with six equivalent YbH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Yb–H bond lengths are 2.45 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.74 Å. H1- is bonded to four equivalent Yb2+ and two equivalent Ni1+ atoms to form a mixture of face, edge, and corner-sharing HYb4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEcrystal structureH-Ni-YbYbNiH3

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2020-07-16. Materials Data on YbNiH3 by Materials Project. https://doi.org/10.17188/1350461

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