Materials Data on LiFeF5 by Materials Project

Abstract

LiFeF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four F atoms. There are a spread of Li–F bond distances ranging from 1.88–2.21 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–F bond distances ranging from 1.80–2.08 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Li and one Fe atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Li and one Fe atom.