Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of corner and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing FeF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–F bond distances ranging from 1.87–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal pyramidal geometry to two equivalent Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.