Materials Data on NdAlNi4 by Materials Project

Abstract

NdNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Nd–Ni bond distances ranging from 2.83–3.20 Å. All Nd–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to four equivalent Nd and eight Ni atoms.