Materials Data on FeF3 by Materials Project

Abstract

FeF3 crystallizes in the orthorhombic Cmcm 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 29–38°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–F bond length. There are four 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. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.