Materials Data on Nb3Al2N by Materials Project

Abstract

Nb3Al2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb is bonded in a bent 150 degrees geometry to six equivalent Al and two equivalent N atoms. There are a spread of Nb–Al bond distances ranging from 2.90–3.02 Å. Both Nb–N bond lengths are 2.21 Å. Al is bonded to nine equivalent Nb and three equivalent Al atoms to form AlNb9Al3 cuboctahedra that share corners with fifteen equivalent AlNb9Al3 cuboctahedra, edges with three equivalent NNb6 octahedra, faces with ten equivalent AlNb9Al3 cuboctahedra, and faces with four equivalent NNb6 octahedra. All Al–Al bond lengths are 2.62 Å. N is bonded to six equivalent Nb atoms to form distorted NNb6 octahedra that share corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb9Al3 cuboctahedra, and faces with eight equivalent AlNb9Al3 cuboctahedra. The corner-sharing octahedral tilt angles are 24°.