Materials Data on K2Rb4Fe2O5 by Materials Project

Abstract

Rb4K2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.23 Å. K1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.75 Å) K–O bond lengths. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Rb1+, two equivalent K1+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to four Rb1+ and two equivalent Fe2+ atoms.