Materials Data on FeNi by Materials Project

Abstract

NiFe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with twelve FeFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, edges with twelve equivalent NiFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with five equivalent NiFe6Ni10 cuboctahedra, corners with twelve FeFe6Ni6 cuboctahedra, edges with ten NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with five equivalent NiFe6Ni10 cuboctahedra, corners with twelve FeFe6Ni6 cuboctahedra, edges with ten NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with twelve NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, edges with twelve NiFe6Ni6 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve FeFe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to six Fe and ten equivalent Ni atoms to form NiFe6Ni10 cuboctahedra that share corners with ten FeFe6Ni6 cuboctahedra, corners with twelve NiFe6Ni6 cuboctahedra, edges with eight FeFe6Ni6 cuboctahedra, edges with sixteen NiFe6Ni6 cuboctahedra, faces with sixteen equivalent NiFe6Ni10 cuboctahedra, and faces with eighteen FeFe6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–5.03 Å.