Materials Data on Li2NbOF5 by Materials Project

Abstract

Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.03–2.09 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.00–2.15 Å. O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom.