Materials Data on Zr2CoMo3 by Materials Project

Abstract

Zr2Mo3Co 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 nine equivalent Mo and three equivalent Co atoms. There are six shorter (3.11 Å) and three longer (3.13 Å) Zr–Mo bond lengths. All Zr–Co bond lengths are 3.06 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Co atoms to form MoZr6Co2Mo4 cuboctahedra that share corners with four equivalent CoZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Co2Mo4 cuboctahedra, edges with six equivalent MoZr6Co2Mo4 cuboctahedra, faces with six equivalent CoZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Co2Mo4 cuboctahedra. All Mo–Mo bond lengths are 2.61 Å. Both Mo–Co bond lengths are 2.68 Å. Co is bonded to six equivalent Zr and six equivalent Mo atoms to form CoZr6Mo6 cuboctahedra that share corners with six equivalent CoZr6Mo6 cuboctahedra, corners with twelve equivalent MoZr6Co2Mo4 cuboctahedra, edges with six equivalent CoZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Co2Mo4 cuboctahedra.