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At least 235 records · Page 13

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NASA NTRS2004

Measurements of HNO3, SO2 High Resolution Aerosol SO4 (sup 2-), and Selected Aerosol Species Aboard the NASA DC-8 Aircraft: During the Transport and Chemical Evolution Over the Pacific Airborne Mission (TRACE-P)

The UNH investigation during TRACE-P provided measurements of selected acidic gases and aerosol species aboard the NASA DC-8 research aircraft. Our investigation focused on measuring HNO3, SO2, and fine (less than 2 microns) aerosol SO4(sup 2-) with two minute time resolution in near-real-time. We also quantified mixing ratios of aerosol ionic species, and aerosol (210)Pb and (7)Be collected onto bulk filters at better than 10 minute resolution. This suite of measurements contributed extensively to achieving the principal objectives of TRACE-P. In the context of the full data set collected by experimental teams on the DC-8, our observations provide a solid basis for assessing decadal changes in the chemical composition and source strength of Asian continental outflow. This region of the Pacific should be impacted profoundly by Asian emissions at this time with significant degradation of air quality over the next few decades. Atmospheric measurements in the western Pacific region will provide a valuable time series to help quantify the impact of Asian anthropogenic activities. Our data also provide important insight into the chemical and physical processes transforming Asian outflow during transport over the Pacific, particularly uptake and reactions of soluble gases on aerosol particles. In addition, the TRACE-P data set provide strong constraints for assessing and improving the chemical fields simulated by chemical transport models.

Talbot, Robert W.↗

NASA NTRS2022

Volcanic Climate Warming through Radiative and Dynamical Feedbacks of SO2 Emissions

Volcanic flood basalt eruptions have been linked to or are contemporaneous with major climate disruptions, ocean anoxic events, and mass extinctions throughout at least the last 400M years of Earth’s history. Previous studies and recent history have shown that volcanically-driven climate cooling can occur through reflection of sunlight by H2SO4 aerosols, while longer-term climate warming can occur via CO2 emissions. We use the Goddard Earth Observing System Chemistry- Climate Model to simulate a four-year duration volcanic SO2 emission of the scale of the Wapshilla Ridge member of the Columbia River Basalt eruption. Brief cooling from H2SO4 aerosols is outweighed by dynamically and radiatively driven warming of the climate through a three orders of magnitude increase in stratospheric H2O vapor.

Scott D Guzewich↗

NASA NTRS2022

Volcanic Climate Warming through Radiative and Dynamical Feedbacks of SO2 Emissions

Volcanic flood basalt eruptions have been linked to or are contemporaneous with major climate disruptions, ocean anoxic events, and mass extinctions throughout at least the last 400M years of Earth’s history. Previous studies and recent history have shown that volcanically-driven climate cooling can occur through reflection of sunlight by H2SO4 aerosols, while longer-term climate warming can occur via CO2 emissions. We use the Goddard Earth Observing System Chemistry-Climate Model to simulate a four-year duration volcanic SO2 emission of the scale of the Wapshilla Ridge member of the Columbia River Basalt eruption. Brief cooling from H2SO4 aerosols is outweighed by dynamically and radiatively driven warming of the climate through a three orders of magnitude increase in stratospheric H2O vapor.

Scott D Guzewich↗

NASA NTRS2019

Isotopologue Consistency of Semi-Empirically Computed InfraRed Line Lists and Further Improvement for Rare Isotopologues: CO2 and SO2 Case Studies.

The semi-empirical molecular rovibrational IR line lists, such as ExoMol, TheoReTs, and Ames, combine the experimental accuracy and theoretical power to reach better than 0.1 cm-1 accuracy for line positions and better than 80-90% agreement for line intensities. The quality of these existing semi-empirical IR lists allows further improvements of intensity and line positions for those unobserved minor isotopologues. This paper presents our new BTRHE (Best Theory + Reliable High-resolution Experiment) strategy implementation. For line intensity, the isotopologue consistency and the patterns of mass dependence in the Ames-296K SO2 and CO2 IR lists are quantitatively presented along the mass-inverse coordinates. The consistency and patterns are better than those in existing experimental data. The methodology proposed here can be used to identify inconsistencies, outliers, and mistakes in intensities, and help improve Effective Dipole Model (EDM) and molecular IR databases. We call for an experimental study on the 50006 and 60007 bands of CO2 628. For line position predictions, a simple approach combining the variational IR line lists with Effective Hamiltonian (EH) model may refine the effective rotational constants A0/B0/C0 and quartic centrifugal distortion constants of minor isotopologues. The prediction accuracy may be improved by two orders of magnitude, i.e. reaching 0-5 MHz prediction accuracy in the range of J<20-30, Ka<10-20, and 0.01-0.02 MHz accuracy for A0/B0/C0. Several important factors have been systematically investigated and discussed, e.g. convergence, uncertainties, higher order terms, fixing EH parameters, mass coordinates, etc. Amicrowave (MW) line set consisting of 644,636 strong transitions for all 30 isotopologues and corresponding refined EH(Ames) parameters are reported in the supplementary material. This approach may be easily extended to rovibrational bands, hot bands, and other molecular systems.

Xinchuan Huang↗

DOE OSTI2021

Investigating the spatially heterogeneous impacts of urbanization on city-level industrial SO2 emissions: Evidence from night-time light data in China

Not Available

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Materials Data on K2(SO2)3 by Materials Project

(KSO3)2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3H4Au(SO2)4 by Materials Project

Na3H4(SO4)2SAuS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four SAuS clusters and one Na3H4(SO4)2 framework. In each SAuS cluster, Au1+ is bonded in a distorted linear geometry to two S2+ atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Au–S bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one Au1+ atom. In the second S2+ site, S2+ is bonded in a single-bond geometry to one Au1+ atom. In the Na3H4(SO4)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third 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 2.38–2.53 Å. There are four 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 O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ 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. In the second S2+ site, S2+ 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrHg3(SO2)2 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 NaH2(SO2)2 by Materials Project

NaH2SO4S crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two NaH2SO4 sheets oriented in the (1, 0, 0) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. 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 O2- atom. The H–O bond length is 0.98 Å. S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S+2.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on NaAgH2(SO2)2 by Materials Project

NaAgH2SO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgH2SO4 sheet oriented in the (0, 1, 0) direction. In the NaAgH2SO4 sheet, 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 2.36–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- atom. The Ag–O bond length is 2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.65 Å. There are four 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 0.99 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaSe(SO2)4 by Materials Project

BaS2O8Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La4Ti3(SO2)4 by Materials Project

La4Ti3S4O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.24 Å. There are a spread of La–O bond distances ranging from 2.52–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.03 Å. There are a spread of La–O bond distances ranging from 2.50–2.66 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.03 Å. There are a spread of La–O bond distances ranging from 2.54–2.69 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted TiSO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent TiSO5 trigonal bipyramids. The Ti–S bond length is 2.69 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four equivalent S2- and two equivalent O2- atoms. All Ti–S bond lengths are 2.57 Å. Both Ti–O bond lengths are 1.88 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.69 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.92 Å) Ti–O bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Materials Data on Na(SO2)2 by Materials Project

NaS2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.98 Å) and one longer (2.24 Å) S–S bond lengths. In the second S site, S is bonded in a distorted trigonal non-coplanar geometry to one S and three O atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent 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 an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(SO2)4 by Materials Project

BaS3O8S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one BaS3O8 framework. In the BaS3O8 framework, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are three inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.49 Å. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaAg(SO2)2 by Materials Project

NaAgSO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgSO4 sheet oriented in the (0, 1, 0) direction. In the NaAgSO4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.08 Å. In the second Ag3+ site, Ag3+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.09 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ag3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La3MnW(SO2)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BiH25C8(SO2)6 by Materials Project

(CH3)6C2BiH6S5O8HSO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve methane molecules; one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule; and one C2BiH6S5O8 cluster. In the C2BiH6S5O8 cluster, there are two inequivalent C1+ sites. In the first C1+ site, C1+ 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 1.79 Å. In the second C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two C1+ and one O2- atom. The S–O bond length is 1.53 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La3CrW(SO2)3 by Materials Project

36 MATERIALS SCIENCE↗