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DOE OSTI2020

Materials Data on Na2Fe2C4SO16 by Materials Project

Na2Fe2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.49 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one S atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Fe2C4SO16 by Materials Project

Na4Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.01 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.01 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (2.05 Å) Na–O bond length. In the seventh Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.32 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Fe3+ and six O2- atoms. The Na–Fe bond length is 2.45 Å. There are a spread of Na–O bond distances ranging from 2.10–2.89 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.60 Å) and one longer (1.75 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two O2- atoms. Both Fe–O bond lengths are 1.41 Å. In the fourth Fe3+ site, Fe3+ is bonded in a linear geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.25–2.61 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.36 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.01–2.19 Å. In the third C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.48–2.30 Å. In the fourth C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.15–1.98 Å. In the fifth C4+ site, C4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.45–2.29 Å. In the sixth C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.18–1.95 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.02–2.21 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.07–2.06 Å. In the second S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.11–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+, one C4+, and one O2- atom. The O–O bond length is 1.47 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one C4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two C4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two C4+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one C4+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeCSO7 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 Na2FeCSO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na6Fe2C4SO16 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2Fe2C4SO16 by Materials Project

Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Fe2C4SO16 by Materials Project

36 MATERIALS SCIENCE↗