Materials Data on Cs8Fe2O7 by Materials Project

Abstract

Cs8Fe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.96–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.58 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.24 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.