Materials Data on GdAlNi4 by Materials Project

Abstract

GdNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Gd–Ni bond distances ranging from 2.81–3.18 Å. All Gd–Al bond lengths are 3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.48 Å. Both Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiGd4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Ni atoms.