Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.93 Å) and four longer (1.98 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.