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. There are one shorter (3.13 Å) and one longer (3.41 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.34 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–F bond distances ranging from 1.91–2.01 Å. O is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. 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 linear geometry to four equivalent Rb and two equivalent Fe atoms.