Materials Data on Mg2NiH4 by Materials Project

Abstract

Mg2NiH4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.16–2.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.53 Å) and two longer (1.54 Å) Ni–H bond length. In the second Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge and corner-sharing HMg4Ni square pyramids. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent Mg and one Ni atom. In the third H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids. In the fourth H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids.