Materials Data on Cs4Fe2O5 by Materials Project

Abstract

Cs4Fe2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.28 Å. Fe3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.