Materials Data on CeGa2Cu3 by Materials Project

Abstract

CeCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Ce–Cu bond distances ranging from 2.99–3.38 Å. All Ce–Ga bond lengths are 3.33 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form distorted CuCe4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuCe4Ga4Cu4 cuboctahedra, corners with eight equivalent GaCe4Ga2Cu6 cuboctahedra, edges with two equivalent CuCe4Ga4Cu4 cuboctahedra, edges with eight equivalent GaCe4Ga2Cu6 cuboctahedra, faces with two equivalent CuCe4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaCe4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. All Cu–Ga bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.60 Å. Ga is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form GaCe4Ga2Cu6 cuboctahedra that share corners with four equivalent CuCe4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaCe4Ga2Cu6 cuboctahedra, edges with four equivalent CuCe4Ga4Cu4 cuboctahedra, edges with six equivalent GaCe4Ga2Cu6 cuboctahedra, faces with four equivalent CuCe4Ga4Cu4 cuboctahedra, and faces with six equivalent GaCe4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.65 Å.