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DOE OSTI · 1349860

Materials Data on MgNiH3 by Materials Project

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Abstract

MgNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Mg–H bond lengths are 2.35 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 MgH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.66 Å. H1- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ni1+ atoms.

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36 MATERIALS SCIENCEcrystal structureH-Mg-NiMgNiH3

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2020-05-02. Materials Data on MgNiH3 by Materials Project. https://doi.org/10.17188/1349860

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