Materials Data on NbBr4NO by Materials Project

Abstract

(NbOBr4)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of six ammonia molecules and two NbOBr4 ribbons oriented in the (1, 0, 1) direction. In each NbOBr4 ribbon, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.54 Å) and two longer (2.59 Å) Nb–Br bond lengths. In the second Nb5+ site, Nb5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Nb–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.