Materials Data on CeCo4Cu by Materials Project

Abstract

CeCo4Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to fifteen Co and three equivalent Cu atoms. There are a spread of Ce–Co bond distances ranging from 2.84–3.19 Å. There are two shorter (2.84 Å) and one longer (2.85 Å) Ce–Cu bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ce, six Co, and three equivalent Cu atoms to form distorted CoCe3Co6Cu3 cuboctahedra that share corners with nine equivalent CuCe3Co9 cuboctahedra, corners with twelve CoCe4Co6Cu2 cuboctahedra, edges with six equivalent CoCe3Co6Cu3 cuboctahedra, faces with three equivalent CuCe3Co9 cuboctahedra, and faces with twenty CoCe3Co6Cu3 cuboctahedra. All Co–Co bond lengths are 2.47 Å. There are two shorter (2.84 Å) and one longer (2.85 Å) Co–Cu bond lengths. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Cu atoms to form CoCe4Co6Cu2 cuboctahedra that share corners with four equivalent CuCe3Co9 cuboctahedra, corners with twenty CoCe3Co6Cu3 cuboctahedra, edges with ten CoCe4Co6Cu2 cuboctahedra, faces with six equivalent CuCe3Co9 cuboctahedra, and faces with sixteen CoCe3Co6Cu3 cuboctahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.47 Å. In the third Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Cu atoms to form CoCe4Co6Cu2 cuboctahedra that share corners with four equivalent CuCe3Co9 cuboctahedra, corners with twenty CoCe4Co6Cu2 cuboctahedra, edges with ten CoCe4Co6Cu2 cuboctahedra, faces with six equivalent CuCe3Co9 cuboctahedra, and faces with sixteen CoCe3Co6Cu3 cuboctahedra. Both Co–Cu bond lengths are 2.48 Å. Cu is bonded to three equivalent Ce and nine Co atoms to form distorted CuCe3Co9 cuboctahedra that share corners with twenty-one CoCe3Co6Cu3 cuboctahedra, edges with six equivalent CuCe3Co9 cuboctahedra, faces with two equivalent CuCe3Co9 cuboctahedra, and faces with twenty-one CoCe3Co6Cu3 cuboctahedra.