Materials Data on Cs4Rb2Fe2O5 by Materials Project

Abstract

Cs4Rb2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.21 Å. Rb1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing RbO4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.94 Å) Rb–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 1-coordinate geometry to four Cs1+, two equivalent Rb1+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to four Cs1+ and two equivalent Fe2+ atoms.