Materials Data on Mg2NiH2 by Materials Project

Abstract

Mg2NiH2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Mg–H bond distances ranging from 2.22–2.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.54 Å. In the second Ni site, Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.53 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of corner and edge-sharing HMg4Ni square pyramids. In the second H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of corner and edge-sharing HMg4Ni square pyramids.