Materials Data on FeNi3 by Materials Project

Abstract

Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe3Ni9 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve NiFe3Ni9 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.51 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, and faces with eighteen NiFe3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with seventeen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with sixteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe3Ni9 cuboctahedra. All Ni–Fe bond lengths are 2.49 Å. There are six shorter (2.50 Å) and three longer (2.51 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with sixteen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, and faces with thirty-four NiFe3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. In the fifth Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with seventeen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with sixteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Fe bond lengths are 2.49 Å. All Ni–Ni bond lengths are 2.50 Å.