Materials Data on Cs2FeOF5 by Materials Project

Abstract

Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.48 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 2.10 Å. There is one shorter (1.91 Å) and four longer (1.95 Å) Fe–F bond length. 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 distorted single-bond geometry to four equivalent Cs and one Fe atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom.