Materials Data on NdGa3Cu by Materials Project

Abstract

NdCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Nd–Cu bond lengths are 3.38 Å. There are eight shorter (3.22 Å) and four longer (3.38 Å) Nd–Ga bond lengths. Cu is bonded to four equivalent Nd and eight Ga atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Cu4 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.97 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Cu, and three Ga atoms. There are one shorter (2.49 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Cu, and four equivalent Ga atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent CuNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Cu4 cuboctahedra, edges with two equivalent CuNd4Ga8 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra.