Materials Data on FeNi3 by Materials Project

Abstract

Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with two equivalent FeNi12 cuboctahedra, corners with sixteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with eight equivalent FeNi12 cuboctahedra, corners with ten NiFe4Ni8 cuboctahedra, edges with eighteen NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with fourteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with sixteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.52 Å.