Materials Data on Li2Ta2(OF2)3 by Materials Project

Abstract

Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.27 Å. Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ta–O bond distances ranging from 1.90–1.94 Å. There are a spread of Ta–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ta5+ atom.