Materials Data on LiFe2F5 by Materials Project

Abstract

LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.49 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.99–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Fe2+ atoms.