Materials Data on YFeNi by Materials Project

Abstract

YFeNi 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 Fe and six equivalent Ni atoms. There are two shorter (3.01 Å) and four longer (3.04 Å) Y–Fe bond lengths. There are four shorter (2.94 Å) and two longer (3.09 Å) Y–Ni bond lengths. Fe is bonded to six equivalent Y, two equivalent Fe, and four equivalent Ni atoms to form FeY6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiY6Fe4Ni2 cuboctahedra, corners with ten equivalent FeY6Fe2Ni4 cuboctahedra, edges with six equivalent FeY6Fe2Ni4 cuboctahedra, faces with six equivalent FeY6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiY6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. All Fe–Ni bond lengths are 2.58 Å. Ni is bonded to six equivalent Y, four equivalent Fe, and two equivalent Ni atoms to form NiY6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeY6Fe2Ni4 cuboctahedra, corners with ten equivalent NiY6Fe4Ni2 cuboctahedra, edges with six equivalent NiY6Fe4Ni2 cuboctahedra, faces with six equivalent NiY6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeY6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å.