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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2C8SO10 by Materials Project

Fe2C8SO10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe2C8SO10 clusters. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. The Fe–S bond length is 2.26 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C2+ site, C2+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two O2- atoms. Both S–O bond lengths are 1.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C10SO10 by Materials Project

Fe3C9SO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SO9 clusters. In each Fe3C9SO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.25 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9S2O9 by Materials Project

Fe3C9S2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9S2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are one shorter (2.28 Å) and one longer (2.30 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Fe–S bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9(SO5)2 by Materials Project

Fe3C9(SO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9(SO5)2 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. There are one shorter (2.16 Å) and one longer (2.30 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.80–1.83 Å. There are one shorter (2.16 Å) and one longer (2.29 Å) Fe–S bond lengths. There are nine inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The S–O bond length is 1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeC3SO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCSO7 by Materials Project

FeCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeCSO7 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. 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 32–40°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C 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 bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom.

36 MATERIALS SCIENCE↗