Materials Data on FeF3 by Materials Project

Abstract

FeF3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Fe–F bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.