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DOE OSTI · 1750049

Materials Data on CaNiH3 by Materials Project

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Abstract

CaNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Ca–H bond lengths are 2.50 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 CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.77 Å. H1- is bonded to four equivalent Ca2+ and two equivalent Ni1+ atoms to form a mixture of corner, edge, and face-sharing HCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCECa-H-NiCaNiH3crystal structure

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2020-05-04. Materials Data on CaNiH3 by Materials Project. https://doi.org/10.17188/1750049

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