Materials Data on Fe3Ni by Materials Project

Abstract

Fe3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight equivalent Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with four equivalent FeFe8Ni4 cuboctahedra, corners with eight equivalent NiFe12 cuboctahedra, edges with twenty-four FeFe8Ni4 cuboctahedra, faces with six equivalent NiFe12 cuboctahedra, and faces with twelve FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. All Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Ni bond lengths are 2.57 Å. Ni is bonded to twelve Fe atoms to form NiFe12 cuboctahedra that share corners with four equivalent NiFe12 cuboctahedra, corners with eight equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra.