Materials Data on Fe2O2F5 by Materials Project

Abstract

Fe2O2F5 crystallizes in the orthorhombic Imma 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 42°. Both Fe–O bond lengths are 2.36 Å. All Fe–F bond lengths are 2.00 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 36–42°. There is four shorter (1.96 Å) and two longer (2.01 Å) Fe–F bond length. O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.25 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.