Materials Data on MgNiH2 by Materials Project
MgNiH2.0 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Mg–H bond lengths are 2.26 Å. Ni is bonded in a square co-planar geometry to four equivalent H atoms. All Ni–H bond lengths are 1.66 Å. H is bonded to four equivalent Mg and two equivalent Ni atoms to form a mixture of corner, edge, and face-sharing HMg4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
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