Materials Data on LuFeCu by Materials Project

Abstract

LuFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Lu–Fe bond lengths. There are four shorter (2.95 Å) and two longer (3.08 Å) Lu–Cu bond lengths. Fe is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Cu atoms to form FeLu6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Fe4Cu2 cuboctahedra, corners with ten equivalent FeLu6Fe2Cu4 cuboctahedra, edges with six equivalent FeLu6Fe2Cu4 cuboctahedra, faces with six equivalent FeLu6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. All Fe–Cu bond lengths are 2.57 Å. Cu is bonded to six equivalent Lu, four equivalent Fe, and two equivalent Cu atoms to form CuLu6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeLu6Fe2Cu4 cuboctahedra, corners with ten equivalent CuLu6Fe4Cu2 cuboctahedra, edges with six equivalent CuLu6Fe4Cu2 cuboctahedra, faces with six equivalent CuLu6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeLu6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.