Materials Data on Zr2CrCo3 by Materials Project

Abstract

Zr2CrCo3 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 Cr, and nine equivalent Co atoms. There are one shorter (2.94 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.94 Å. There are three shorter (2.81 Å) and six longer (2.92 Å) Zr–Co bond lengths. Cr is bonded to six equivalent Zr and six equivalent Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with six equivalent CrZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Cr2Co4 cuboctahedra. All Cr–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CoZr6Cr2Co4 cuboctahedra, faces with six equivalent CrZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Cr2Co4 cuboctahedra. All Co–Co bond lengths are 2.52 Å.