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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na(SO3)2 by Materials Project

Na(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. S is bonded in a trigonal planar geometry to three O atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl3(SO3)2 by Materials Project

NaTl3(SO3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. There are two inequivalent Tl+2.33+ sites. In the first Tl+2.33+ site, Tl+2.33+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (3.02 Å) and three longer (3.11 Å) Tl–O bond lengths. In the second Tl+2.33+ site, Tl+2.33+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. O2- is bonded in a 2-coordinate geometry to one Na1+, four Tl+2.33+, and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH5(SO4)3 by Materials Project

NaH(SO3)2H2O2H2SO2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; four water molecules; two H2SO2 clusters; and one NaH(SO3)2 ribbon oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.65 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the NaH(SO3)2 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.47 Å) and one longer (1.97 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one S6+, and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH5S2O9 by Materials Project

(NaH4(SO3)2)2H2O2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; four water molecules; four water molecules; and one NaH4(SO3)2 sheet oriented in the (1, 0, 0) direction. In the NaH4(SO3)2 sheet, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.40 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.53 Å) S–O bond length. In the second 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 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal Properties of Sodium Borosilicate Glasses as a Function of Sulfur Content

SO3 additions, up to 3.0 wt%, were systematically investigated for effects on the physical properties of sodium borosilicate glass melted in air, with a sulfur-free composition of 50SiO2-10Al2O3-12B2O3-21Na2O-7CaO (wt%). Solubility measurements, using electron microscopy chemical analysis, determined the maximum loading to be ~1.5 wt% SO3. It was found that sulfur (here as sulfate) in this glass increased the glass transition temperature, thermal diffusivity, heat capacity, and thermal conductivity, and decreased the mass density. Structural analysis, performed with Raman spectroscopy, indicated that the borosilicate network polymerized with sulfur additions, presumably due to Na2O being required to charge compensate the ionic SO42- additions, thus becoming unavailable to form non-bridging oxygen in the silicate network. It is postulated that this increased crosslinking of the borosilicate backbone lead to a structure with higher dimensionality and average bond energy. This increased the mean free paths and vibration frequency of the phonons, which resulted in the observed increase in thermal properties.

Thermal properties, Borosilicate glass, Sulfur sol↗
DOE OSTI2020

Materials Data on NaH12AuC4(SO3)4 by Materials Project

NaAuC2H6(SO3)4(CH3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two methane molecules and one NaAuC2H6(SO3)4 sheet oriented in the (0, 0, 1) direction. In the NaAuC2H6(SO3)4 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SCO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+ and three O2- atoms to form distorted SCO3 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.45 Å) and one longer (1.57 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- 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 distorted bent 150 degrees geometry to one Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗