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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeSO5 by Materials Project

FeSO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–O bond distances ranging from 1.85–2.07 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four 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 bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO10 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2S2O13 by Materials Project

(FeSO5)4(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three oxygen molecules and one FeSO5 ribbon oriented in the (0, 1, 0) direction. In the FeSO5 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 FeO4 tetrahedra, corners with three SO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra 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 1.70–1.94 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 FeO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are ten 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 bent 120 degrees geometry to one Fe and 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 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 distorted bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a single-bond geometry to 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 trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗