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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgFe4(S3O23)2 by Materials Project

MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two molecular oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (-1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.48 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 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. There are a spread of Fe–O bond distances ranging from 1.76–2.01 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 1.93–2.24 Å. There are three 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 1.46–1.53 Å. In the second 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 1.45–1.53 Å. In the third 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 1.46–1.54 Å. There are sixteen 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 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 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 single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe4(S3O23)2 by Materials Project

MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth 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 fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.07 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 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 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 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 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 single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Fe6(S3O5)2 by Materials Project

Mg5Fe6(S3O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the second Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the third Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.47 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.48 Å) Fe–S bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to four S+1.33- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.48 Å) Fe–S bond lengths. There are six inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ and one O2- atom. The S–O bond length is 3.15 Å. In the second S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ and one O2- atom. The S–O bond length is 3.35 Å. In the third S+1.33- site, S+1.33- is bonded in a 6-coordinate geometry to four Fe3+ and two O2- atoms. There are one shorter (3.39 Å) and one longer (3.54 Å) S–O bond lengths. In the fourth S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ atoms. In the fifth S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Fe3+ and one O2- atom. The S–O bond length is 3.19 Å. In the sixth S+1.33- site, S+1.33- is bonded in a 6-coordinate geometry to four Fe3+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ and one S+1.33- atom.

36 MATERIALS SCIENCE↗