Materials Data on Nd2Ga5Cu3 by Materials Project

Abstract

Nd2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.28 Å) and two longer (3.36 Å) Nd–Cu bond lengths. There are a spread of Nd–Ga bond distances ranging from 3.24–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Nd and eight Ga atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent CuNd4Ga8 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (3.00 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three 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 (2.50 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, four Cu, and one Ga atom. In the third 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 GaNd4Ga4Cu4 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra.