Materials Data on K2FeOF5 by Materials Project

Abstract

K2FeOF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.20 Å. There are a spread of K–F bond distances ranging from 2.68–2.96 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 1.83 Å. There is one shorter (1.89 Å) and four longer (1.92 Å) Fe–F bond length. O is bonded in a single-bond geometry to two equivalent K and one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Fe atom. In the second F site, F is bonded in a 4-coordinate geometry to three equivalent K and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.