Materials Data on FeSO8 by Materials Project

Abstract

FeSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two FeSO8 clusters. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.75–1.96 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and 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 single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a single-bond geometry to one Fe atom.