Materials Data on Nb3O7F by Materials Project

Abstract

Nb3O7F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form distorted NbO5F octahedra that share corners with five NbO6 octahedra and edges with two equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. The Nb–F bond length is 2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms.