Materials Data on NbOF3 by Materials Project

Abstract

NbOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. The Nb–O bond length is 1.72 Å. There are a spread of Nb–F bond distances ranging from 1.89–2.39 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.