Materials Data on Cs4FeO4 by Materials Project

Abstract

Cs4FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded to five O atoms to form distorted CsO5 square pyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one CsO5 square pyramid, and an edgeedge with one FeO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.95–3.17 Å. In the second Cs site, Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.50 Å. In the third Cs site, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.14 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.37 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent CsO5 square pyramids and an edgeedge with one CsO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Cs and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to five Cs and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Cs and one Fe atom.