Materials Data on Fe3Ni by Materials Project

Abstract

Fe3Ni is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with twelve equivalent FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve FeFe9Ni3 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.53 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, and faces with eighteen FeFe9Ni3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to nine Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with seventeen FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with sixteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with fifteen FeFe9Ni3 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.53 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the fourth Fe site, Fe is bonded to sixteen Fe atoms to form FeFe16 cuboctahedra that share corners with six equivalent NiFe6Ni6 cuboctahedra, corners with sixteen FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, and faces with thirty-four FeFe9Ni3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–5.01 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.