Materials Data on Ce2(CuNi)5 by Materials Project

Abstract

Ce2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Ce–Ni bond lengths are 3.19 Å. There are a spread of Ce–Cu bond distances ranging from 2.88–3.19 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Ce–Ni bond lengths. There are two shorter (2.87 Å) and four longer (2.90 Å) Ce–Cu bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms to form NiCe4Cu4Ni4 cuboctahedra that share corners with four equivalent CuCe4Cu4Ni4 cuboctahedra, corners with twelve NiCe4Cu5Ni3 cuboctahedra, edges with ten NiCe4Cu5Ni3 cuboctahedra, and faces with ten NiCe4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. All Ni–Cu bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four Ce, three Ni, and five Cu atoms to form NiCe4Cu5Ni3 cuboctahedra that share corners with two equivalent CuCe4Cu4Ni4 cuboctahedra, corners with fourteen NiCe4Cu4Ni4 cuboctahedra, edges with two equivalent CuCe4Cu4Ni4 cuboctahedra, edges with eight NiCe4Cu4Ni4 cuboctahedra, faces with two equivalent CuCe4Cu4Ni4 cuboctahedra, and faces with eight NiCe4Cu4Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.53 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.44–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and six Ni atoms. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.45 Å. In the third Cu site, Cu is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms to form CuCe4Cu4Ni4 cuboctahedra that share corners with four equivalent CuCe4Cu4Ni4 cuboctahedra, corners with twelve NiCe4Cu5Ni3 cuboctahedra, edges with two equivalent CuCe4Cu4Ni4 cuboctahedra, edges with eight equivalent NiCe4Cu5Ni3 cuboctahedra, faces with two equivalent CuCe4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiCe4Cu5Ni3 cuboctahedra.