Materials Data on Nd4MgIr by Materials Project

Abstract

MgNd4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.66 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.92 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.92 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.62 Å. Ir is bonded in a 6-coordinate geometry to nine Nd atoms.