Materials Data on Rb2FeOF5 by Materials Project

Abstract

Rb2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent O and ten F atoms. Both Rb–O bond lengths are 3.41 Å. There are a spread of Rb–F bond distances ranging from 2.93–3.16 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 1.87–1.93 Å. O is bonded in a single-bond geometry to four equivalent Rb and one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Rb and one Fe atom.