Materials Data on Zr2Co3Mo by Materials Project

Zr2MoCo3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Mo and nine equivalent Co atoms. All Zr–Mo bond lengths are 2.96 Å. There are three shorter (2.88 Å) and six longer (2.94 Å) Zr–Co bond lengths. Mo is bonded to six equivalent Zr and six equivalent Co atoms to form MoZr6Co6 cuboctahedra that share corners with twelve equivalent CoZr6Co4Mo2 cuboctahedra, edges with six equivalent MoZr6Co6 cuboctahedra, faces with two equivalent MoZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Co4Mo2 cuboctahedra. All Mo–Co bond lengths are 2.51 Å. Co is bonded to six equivalent Zr, two equivalent Mo, and four equivalent Co atoms to form distorted CoZr6Co4Mo2 cuboctahedra that share corners with four equivalent MoZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Co4Mo2 cuboctahedra, edges with six equivalent CoZr6Co4Mo2 cuboctahedra, faces with six equivalent MoZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Co4Mo2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Co–Co bond lengths.