Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.15–2.69 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Li–F bond lengths are 1.90 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing FLi2Fe2 tetrahedra.