Materials Data on Li2Fe3F8 by Materials Project

Abstract

Li2Fe3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.42 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.01–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.