Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent FeF5 tetrahedra, an edgeedge with one LiF5 square pyramid, and an edgeedge with one FeF5 tetrahedra. There are a spread of Li–F bond distances ranging from 1.91–2.16 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 tetrahedra that share corners with four equivalent LiF5 square pyramids, an edgeedge with one LiF5 square pyramid, and an edgeedge with one FeF5 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.