Materials Data on FeSO10 by Materials Project

Abstract

(FeSO5)2(O2)5 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three hexaoxane molecules; thirty-six oxygen molecules; and six FeSO5 ribbons oriented in the (0, 0, 1) direction. In each FeSO5 ribbon, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.