Materials Data on ZrCoNi by Materials Project

Abstract

Zr(Co0.5Ni0.5)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ni atoms. There are four shorter (2.86 Å) and two longer (2.87 Å) Zr–Co bond lengths. All Zr–Ni bond lengths are 2.88 Å. Co is bonded to six equivalent Zr, two equivalent Co, and four equivalent Ni atoms to form CoZr6Co2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Co4Ni2 cuboctahedra, corners with ten equivalent CoZr6Co2Ni4 cuboctahedra, edges with six equivalent CoZr6Co2Ni4 cuboctahedra, faces with six equivalent CoZr6Co2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Co4Ni2 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ni atoms to form NiZr6Co4Ni2 cuboctahedra that share corners with eight equivalent CoZr6Co2Ni4 cuboctahedra, corners with ten equivalent NiZr6Co4Ni2 cuboctahedra, edges with six equivalent NiZr6Co4Ni2 cuboctahedra, faces with six equivalent NiZr6Co4Ni2 cuboctahedra, and faces with twelve equivalent CoZr6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å.