Materials Data on Nb3Fe3N by Materials Project

Abstract

Fe3Nb3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are two shorter (2.80 Å) and four longer (2.82 Å) Nb–Fe bond lengths. Both Nb–N bond lengths are 2.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with six equivalent FeNb6Fe6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form distorted FeNb6Fe6 cuboctahedra that share corners with nine FeNb6Fe6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen FeNb6Fe6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–Fe bond lengths are 2.41 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent FeNb6Fe6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with six equivalent FeNb6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.