Materials Data on Nb3N by Materials Project

Abstract

Nb3N crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a bent 120 degrees geometry to two N atoms. There are one shorter (2.15 Å) and one longer (2.26 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a water-like geometry to two N atoms. There are one shorter (2.17 Å) and one longer (2.23 Å) Nb–N bond lengths. In the third Nb site, Nb is bonded in a bent 120 degrees geometry to two N atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Nb–N bond lengths. In the fourth Nb site, Nb is bonded in a water-like geometry to two N atoms. There are one shorter (2.18 Å) and one longer (2.41 Å) Nb–N bond lengths. In the fifth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two N atoms. Both Nb–N bond lengths are 2.24 Å. In the sixth Nb site, Nb is bonded in a distorted bent 120 degrees geometry to two N atoms. There are one shorter (2.14 Å) and one longer (2.17 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 a mixture of edge and corner-sharing NNb6 octahedra. In the second N site, N is bonded to six Nb atoms to form a mixture of distorted edge and corner-sharing NNb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–61°.