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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↗
NASA NTRS2010

Stability of Basalt plus Anhydrite plus Calcite at HP-HT: Implications for Venus, the Earth and Mars

"Canali" observed at Venus surface by Magellan are evidence for very long melt flows, but their composition and origin remain uncertain. The hypothesis of water-rich flow is not reasonable regarding the temperature at Venus surface. The length of these channels could not be explained by a silicate melt composition but more likely, by a carbonate-sulfate melt which has a much lower viscosity (Kargel et al 1994). One hypothesis is that calcite CaCO3 and anhydrite CaSO4 which are alteration products of basalts melted during meteorite impacts. A famous example recorded on the Earth (Chicxulub) produced melt and gas rich in carbon and sulfur. Calcite and sulfate evaporites are also present on Mars surface, associated with basalts. An impact on these materials might release C- and S-rich melt or fluid. Another type of planetary phenomenon (affecting only the Earth) might provoke a high pressure destabilization of basalt+anhydrite+calcite. Very high contents of C and S are measured in some Earth s magmas, either dissolved or in the form of crystals (Luhr 2008). As shown by the high H content and high fO2 of primary igneous anhydrite-bearing lavas, the high S content in their source may be explained by subduction of an anhydrite-bearing oceanic crust, either directly (by melting followed by eruption) or indirectly (by release of S-rich melt or fluid that metasomatize the mantle) . Calcite is a major product of oceanic sedimentation and alteration of the crust. Therefore, sulfate- and calcite-rich material may be subducted to high pressures and high temperatures (HP-HT) and release S- and C-rich melts or fluids which could influence the composition of subduction zone lavas or gases. Both phenomena - meteorite impact and subduction - imply HP-HT conditions - although the P-T-time paths are different. Some HP experimental/theoretical studies have been performed on basalt/eclogite, calcite and anhydrite separately or on a combination of two. In this study we performed piston-cylinder experiments at 1 GPa between 950 and 1700 C using a mixture of 70wt% tholeiitic basalt + 15wt% anhydrite + 15wt% calcite. Up to ~1440 C, an ultracalcic (CaO>13.5 wt%; CaO/Al2O3>1 wt%) picrobasaltic (SiO2~40-45 wt%; Na2O+K2O<2 wt%) melt containing up to 5 wt% SO3 and up to 5.3 wt% CO2+H2O (calculated by difference) is present in equilibrium with clinopyroxene, anhydrite, spinel-chromite, a CAS-phase and a gas composed mainly of CO and an aliphatic thiol (CH2)4SH. Hydrogen was incorporated either by contact between the starting material and air or by diffusion through the capsule during the experiments. The S content in the gas increases with temperature and run duration, implying that gases with various C/S ratios might be released during an impact or at subduction zones, depending on the P-T-t path and on the H content. Above approx.1440 C, a Ca-rich carbonate-sulfate melt forms (in equilibrium with the picrobasaltic melt) which contains a few percents of Na and K. Such melt is not expected to form at Earth s subduction temperatures. If it forms by meteorite impact, it might crystallize too fast to explain long flows like Venus canali. A different basalt/anhydrite/calcite ratio might, however, decrease its formation temperature.

Martin, A. M.↗