Materials Data on Fe3(OF4)2 by Materials Project

Abstract

Fe3(OF4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent F atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Fe–O bond lengths are 1.97 Å. All Fe–F bond lengths are 1.98 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. All Fe–F bond lengths are 1.96 Å. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Fe atoms.