Materials Data on Nd2Ga5Au3 by Materials Project

Abstract

Nd2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.47 Å) Nd–Au bond lengths. There are a spread of Nd–Ga bond distances ranging from 3.40–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Nd, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.47 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Nd, four equivalent Au, and four equivalent Ga atoms to form AuNd4Ga4Au4 cuboctahedra that share corners with four equivalent AuNd4Ga4Au4 cuboctahedra, faces with four equivalent AuNd4Ga4Au4 cuboctahedra, and faces with four equivalent GaNd4Au8 cuboctahedra. All Au–Ga bond lengths are 3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Nd, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Nd and eight Au atoms to form distorted GaNd4Au8 cuboctahedra that share corners with four equivalent GaNd4Au8 cuboctahedra, faces with four equivalent AuNd4Ga4Au4 cuboctahedra, and faces with four equivalent GaNd4Au8 cuboctahedra.