Materials Data on CeGaCu4 by Materials Project

Abstract

CeCu4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to fourteen Cu and four equivalent Ga atoms. There are a spread of Ce–Cu bond distances ranging from 2.95–3.30 Å. All Ce–Ga bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Ga atoms. All Cu–Cu bond lengths are 2.55 Å. Both Cu–Ga bond lengths are 2.55 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 GaCe4Cu8 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with four equivalent GaCe4Cu8 cuboctahedra, edges with six equivalent CuCe4Ga2Cu6 cuboctahedra, faces with four equivalent GaCe4Cu8 cuboctahedra, and faces with six equivalent CuCe4Ga2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. Both Cu–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Ce and eight Cu atoms to form distorted GaCe4Cu8 cuboctahedra that share corners with eight equivalent CuCe4Ga2Cu6 cuboctahedra, corners with eight equivalent GaCe4Cu8 cuboctahedra, edges with two equivalent GaCe4Cu8 cuboctahedra, edges with eight equivalent CuCe4Ga2Cu6 cuboctahedra, faces with two equivalent GaCe4Cu8 cuboctahedra, and faces with eight equivalent CuCe4Ga2Cu6 cuboctahedra.