Materials Data on NdInNi2 by Materials Project

Abstract

NdNi2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to seven Ni and six equivalent In atoms. There are a spread of Nd–Ni bond distances ranging from 2.73–3.12 Å. There are four shorter (3.33 Å) and two longer (3.40 Å) Nd–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing NiNd4In2Ni6 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent In atoms. Both Ni–In bond lengths are 2.66 Å. In is bonded in a 12-coordinate geometry to six equivalent Nd and four Ni atoms.