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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeSO8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO8 by Materials Project

FeSO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four FeSO6 clusters. In each FeSO6 cluster, Fe is bonded in a distorted trigonal planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.62–2.55 Å. S is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are six 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 distorted bent 150 degrees geometry to one Fe and one S atom. 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 single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO8 by Materials Project

(Fe2S2O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; two water molecules; and one Fe2S2O13 ribbon oriented in the (1, 0, 0) direction. In the Fe2S2O13 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.39 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 FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, 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 1.44–1.52 Å. There are thirteen 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 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. 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 distorted bent 150 degrees geometry to one Fe and 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 distorted bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO8 by Materials Project

FeSO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two FeSO6 clusters. In each FeSO6 cluster, Fe is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.70–1.97 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are six 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 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 single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO10 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO10 by Materials Project

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 in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.27 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.81 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. 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 distorted L-shaped geometry to one Fe and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.31 Å. 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 distorted bent 150 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗