Materials Data on NdNiSnH2 by Materials Project

Abstract

NdNiSnH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Nd–H bond distances ranging from 2.59–2.61 Å. Ni is bonded in a linear geometry to three equivalent Sn and two H atoms. All Ni–Sn bond lengths are 2.54 Å. Both Ni–H bond lengths are 1.60 Å. Sn is bonded in a distorted trigonal planar geometry to three equivalent Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Nd and one Ni atom to form a mixture of distorted edge and corner-sharing HNd3Ni tetrahedra. In the second H site, H is bonded to three equivalent Nd and one Ni atom to form a mixture of distorted edge and corner-sharing HNd3Ni tetrahedra.