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DOE OSTI2020

Materials Data on Na6S2O9 by Materials Project

Na6S2O9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.31 Å) and four longer (2.45 Å) Na–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO4 by Materials Project

Na2SO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form edge-sharing NaO12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.90 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.17 Å. S6+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSO2 by Materials Project

NaSO2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one NaSO2 sheet oriented in the (0, 1, 0) direction. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. S is bonded in a water-like geometry to two O atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O7 by Materials Project

Na2S2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.99 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of S–O bond distances ranging from 1.45–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO4 by Materials Project

Na2SO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.36 Å) and four longer (2.45 Å) Na–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO3 by Materials Project

Na2SO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted water-like geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.00 Å. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Na–O bond lengths. S4+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.64 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to four Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4S2O5 by Materials Project

Na4S2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. In the third Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) S–O bond length. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na2SO3 framework. In the Na2SO3 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the second 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 2.39–2.62 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S2+ atom to form a mixture of distorted edge and corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO4 by Materials Project

Na2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSO4 by Materials Project

NaSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO4 by Materials Project

Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.56 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO9 by Materials Project

Na2SO9 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. S is bonded in a distorted see-saw-like geometry to four O atoms. There is two shorter (1.49 Å) and two longer (2.02 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent S atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five hydrogen sulfide molecules and one Na6SO9 ribbon oriented in the (1, 0, 0) direction. In the Na6SO9 ribbon, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.30 Å) and one longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.85 Å) O–O bond length. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.29 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded to three Na1+ and one O2- atom to form distorted corner-sharing ONa3O tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one O2- atom. In the eighth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted ONa3S trigonal pyramids that share corners with two equivalent ONa3O tetrahedra and a cornercorner with one ONa3S trigonal pyramid. In the ninth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted ONa3S trigonal pyramids that share a cornercorner with one ONa3O tetrahedra and a cornercorner with one ONa3S trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSO4 by Materials Project

NaSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 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 corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–70°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO5 by Materials Project

Na2SO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.34 Å) and two longer (2.46 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. S is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All S–O bond lengths are 1.67 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗