Materials Data on Nb3N5 by Materials Project

Abstract

Nb3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Nb–N bond distances ranging from 1.96–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–N bond distances ranging from 2.06–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Nb5+ atoms.