Materials Data on HoFeNi by Materials Project

Abstract

HoFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.11 Å) Ho–Ho bond lengths. There are four shorter (2.97 Å) and two longer (2.99 Å) Ho–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.09 Å) Ho–Ni bond lengths. Fe is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Ni atoms to form FeHo6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiHo6Fe4Ni2 cuboctahedra, corners with ten equivalent FeHo6Fe2Ni4 cuboctahedra, edges with six equivalent FeHo6Fe2Ni4 cuboctahedra, faces with six equivalent FeHo6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiHo6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. All Fe–Ni bond lengths are 2.54 Å. Ni is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Ni atoms to form NiHo6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeHo6Fe2Ni4 cuboctahedra, corners with ten equivalent NiHo6Fe4Ni2 cuboctahedra, edges with six equivalent NiHo6Fe4Ni2 cuboctahedra, faces with six equivalent NiHo6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeHo6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å.