Materials Data on Zr2FeCo3 by Materials Project

Abstract

Zr2FeCo3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Co atoms. All Zr–Fe bond lengths are 2.93 Å. There are three shorter (2.84 Å) and six longer (2.92 Å) Zr–Co bond lengths. Fe is bonded to six equivalent Zr and six equivalent Co atoms to form FeZr6Co6 cuboctahedra that share corners with six equivalent FeZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Fe2Co4 cuboctahedra, edges with six equivalent FeZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.44 Å. Co is bonded to six equivalent Zr, two equivalent Fe, and four equivalent Co atoms to form CoZr6Fe2Co4 cuboctahedra that share corners with four equivalent FeZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Fe2Co4 cuboctahedra, edges with six equivalent CoZr6Fe2Co4 cuboctahedra, faces with six equivalent FeZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Fe2Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å.