Materials Data on YCoNi by Materials Project

Abstract

YNiCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ni atoms. All Y–Co bond lengths are 2.97 Å. There are four shorter (2.95 Å) and two longer (2.98 Å) Y–Ni bond lengths. Co is bonded to six equivalent Y, two equivalent Co, and four equivalent Ni atoms to form CoY6Co2Ni4 cuboctahedra that share corners with eight equivalent NiY6Co4Ni2 cuboctahedra, corners with ten equivalent CoY6Co2Ni4 cuboctahedra, edges with six equivalent CoY6Co2Ni4 cuboctahedra, faces with six equivalent CoY6Co2Ni4 cuboctahedra, and faces with twelve equivalent NiY6Co4Ni2 cuboctahedra. Both Co–Co bond lengths are 2.51 Å. All Co–Ni bond lengths are 2.53 Å. Ni is bonded to six equivalent Y, four equivalent Co, and two equivalent Ni atoms to form NiY6Co4Ni2 cuboctahedra that share corners with eight equivalent CoY6Co2Ni4 cuboctahedra, corners with ten equivalent NiY6Co4Ni2 cuboctahedra, edges with six equivalent NiY6Co4Ni2 cuboctahedra, faces with six equivalent NiY6Co4Ni2 cuboctahedra, and faces with twelve equivalent CoY6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.53 Å.