Materials Data on FeSO10 by Materials Project

Abstract

FeSO8O2 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of six hexaoxane molecules and six FeSO8 ribbons oriented in the (0, 0, 1) direction. In each FeSO8 ribbon, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.26 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.