Materials Data on NbFe3 by Materials Project

Abstract

Fe3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Fe atoms to form NbFe12 cuboctahedra that share corners with four equivalent NbFe12 cuboctahedra, edges with eight equivalent NbFe12 cuboctahedra, edges with sixteen equivalent FeNb4Fe8 cuboctahedra, faces with four equivalent NbFe12 cuboctahedra, and faces with eight equivalent FeNb4Fe8 cuboctahedra. There are four shorter (2.53 Å) and eight longer (2.73 Å) Nb–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.73 Å. In the second Fe site, Fe is bonded to four equivalent Nb and eight Fe atoms to form FeNb4Fe8 cuboctahedra that share corners with twelve equivalent FeNb4Fe8 cuboctahedra, edges with eight equivalent NbFe12 cuboctahedra, edges with eight equivalent FeNb4Fe8 cuboctahedra, faces with four equivalent NbFe12 cuboctahedra, and faces with ten equivalent FeNb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.53 Å.