Materials Data on Fe3Ni2 by Materials Project

Abstract

Fe3Ni2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe8Ni4 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to four equivalent Fe and eight Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight FeFe8Ni4 cuboctahedra, edges with sixteen NiFe8Ni4 cuboctahedra, faces with eight NiFe8Ni4 cuboctahedra, and faces with ten FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent Fe and eight equivalent Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe4Ni8 cuboctahedra, edges with eight equivalent FeFe4Ni8 cuboctahedra, edges with sixteen equivalent NiFe8Ni4 cuboctahedra, faces with eight equivalent NiFe8Ni4 cuboctahedra, and faces with ten FeFe4Ni8 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight equivalent NiFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with two equivalent NiFe8Ni4 cuboctahedra, and faces with sixteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight NiFe8Ni4 cuboctahedra, edges with four equivalent NiFe8Ni4 cuboctahedra, edges with twenty FeFe8Ni4 cuboctahedra, faces with nine FeFe8Ni4 cuboctahedra, and faces with nine NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with twelve NiFe8Ni4 cuboctahedra, edges with eight NiFe8Ni4 cuboctahedra, edges with sixteen FeFe4Ni8 cuboctahedra, faces with eight FeFe4Ni8 cuboctahedra, and faces with ten NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.