Materials Data on Ni3H by Materials Project

Abstract

Ni3H crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Ni and two equivalent H atoms. There are a spread of Ni–Ni bond distances ranging from 2.33–2.64 Å. Both Ni–H bond lengths are 2.24 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to eight Ni and two equivalent H atoms. There are three shorter (2.34 Å) and one longer (2.64 Å) Ni–Ni bond lengths. Both Ni–H bond lengths are 2.24 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to eight Ni and two equivalent H atoms. Both Ni–H bond lengths are 2.23 Å. H is bonded in a 6-coordinate geometry to six Ni atoms.