Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of Li–F bond distances ranging from 1.86–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. There is two shorter (1.87 Å) and two longer (2.02 Å) Li–F bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.18 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form distorted edge-sharing FLiFe3 tetrahedra. 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 bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms.