Materials Data on Zr2VCo3 by Materials Project

Abstract

Zr2VCo3 is Frank-Kasper $\mu$ Phase-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 four equivalent Zr, three equivalent V, and nine equivalent Co atoms. There are one shorter (2.93 Å) and three longer (3.08 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.98 Å. There are three shorter (2.80 Å) and six longer (2.94 Å) Zr–Co bond lengths. V is bonded to six equivalent Zr and six equivalent Co atoms to form distorted VZr6Co6 cuboctahedra that share corners with six equivalent VZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent VZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6V2Co4 cuboctahedra. All V–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent V, and four equivalent Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with four equivalent VZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent CoZr6V2Co4 cuboctahedra, faces with six equivalent VZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6V2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å.