Materials Data on FeSClO10 by Materials Project

Abstract

(FeSO7Cl)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six oxygen molecules and four FeSO7Cl clusters. In each FeSO7Cl cluster, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.61–1.89 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.63 Å. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. Cl is bonded in a single-bond geometry to one O atom.