Materials Data on NbOF3 by Materials Project

Abstract

NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.29 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear 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 single-bond geometry to one Nb5+ atom.