Materials Data on Nb8N5 by Materials Project

Abstract

Nb8N5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are two shorter (2.20 Å) and one longer (2.21 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent N atoms. All Nb–N bond lengths are 2.18 Å. In the third Nb site, Nb is bonded to five N atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are four shorter (2.20 Å) and one longer (2.22 Å) Nb–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.