Materials Data on Nd2Ga3Cu by Materials Project

Abstract

Nd2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.01 Å. There are a spread of Nd–Ga bond distances ranging from 3.08–3.49 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.27 Å. There are six shorter (3.07 Å) and three longer (3.47 Å) Nd–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Nd and four Ga atoms. There are three shorter (2.60 Å) and one longer (3.25 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Nd, one Cu, and three equivalent Ga atoms.