Materials Data on Ce2Ga5Au3 by Materials Project

Abstract

Ce2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.49 Å) Ce–Au bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.36–3.52 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.71 Å. There are one shorter (2.46 Å) and two longer (2.71 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Ce, four equivalent Au, and four equivalent Ga atoms to form AuCe4Ga4Au4 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with twelve GaCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga8 cuboctahedra, and faces with four equivalent AuCe4Ga4Au4 cuboctahedra. All Au–Ga bond lengths are 3.08 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga8 cuboctahedra, corners with eight equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.08 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with four equivalent GaCe4Ga8 cuboctahedra, edges with two equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce and eight Au atoms.