Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.85 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. 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 bent 120 degrees geometry to one Li1+ and one Fe3+ atom.