Materials Data on Fe2S2O17 by Materials Project

Abstract

(FeSO7)4(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one FeSO7 ribbon oriented in the (1, 0, 0) direction. In the FeSO7 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three SO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two SO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.75–2.50 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the fourth O site, O is bonded in a bent 150 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 bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.