Materials Data on SrMgNiH4 by Materials Project
SrMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Sr–H bond distances ranging from 2.52–2.92 Å. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. There are three shorter (2.14 Å) and three longer (2.19 Å) Mg–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. All Ni–H bond lengths are 1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Sr and one Ni atom to form distorted corner-sharing HSr3Ni tetrahedra. In the second H site, H is bonded in a 3-coordinate geometry to two equivalent Sr, two equivalent Mg, and one Ni atom.
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