Materials Data on ZrFeCo by Materials Project

Abstract

FeCoZr is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Zr–Fe bond lengths. There are four shorter (2.87 Å) and two longer (2.92 Å) Zr–Co bond lengths. Fe is bonded to six equivalent Zr, two equivalent Fe, and four equivalent Co atoms to form FeZr6Fe2Co4 cuboctahedra that share corners with eight equivalent CoZr6Fe4Co2 cuboctahedra, corners with ten equivalent FeZr6Fe2Co4 cuboctahedra, edges with six equivalent FeZr6Fe2Co4 cuboctahedra, faces with six equivalent FeZr6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoZr6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. All Fe–Co bond lengths are 2.47 Å. Co is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Co atoms to form CoZr6Fe4Co2 cuboctahedra that share corners with eight equivalent FeZr6Fe2Co4 cuboctahedra, corners with ten equivalent CoZr6Fe4Co2 cuboctahedra, edges with six equivalent CoZr6Fe4Co2 cuboctahedra, faces with six equivalent CoZr6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeZr6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å.