Materials Data on CeGaCu4 by Materials Project

Abstract

CeCu4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are three shorter (3.02 Å) and twelve longer (3.31 Å) Ce–Cu bond lengths. All Ce–Ga bond lengths are 3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, six equivalent Cu, and three equivalent Ga atoms to form distorted CuCe3Ga3Cu6 cuboctahedra that share corners with nine equivalent GaCe3Cu9 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with six equivalent CuCe3Ga3Cu6 cuboctahedra, faces with three equivalent GaCe3Cu9 cuboctahedra, and faces with twenty CuCe3Ga3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 3.02 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe3Cu9 cuboctahedra, corners with twenty CuCe3Ga3Cu6 cuboctahedra, edges with ten equivalent CuCe4Ga2Cu6 cuboctahedra, faces with six equivalent GaCe3Cu9 cuboctahedra, and faces with sixteen CuCe3Ga3Cu6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.54 Å. Ga is bonded to three equivalent Ce and nine Cu atoms to form distorted GaCe3Cu9 cuboctahedra that share corners with twenty-one CuCe3Ga3Cu6 cuboctahedra, edges with six equivalent GaCe3Cu9 cuboctahedra, faces with two equivalent GaCe3Cu9 cuboctahedra, and faces with twenty-one CuCe3Ga3Cu6 cuboctahedra.