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Data for "Relative Reactivity and Bioavailability of Mercury Sorbed to or Coprecipitated with Aged Iron Sulfides"

The potential for inorganic mercury (Hg) to be converted to methylmercury depends, in part, on the chemical form of Hg and its bioavailability to anaerobic microorganisms that can methylate Hg. In anaerobic settings, Hg can be associated with sulfide phases, including ferrous iron sulfide (FeS), which can sorb or coprecipitated with Hg. The objective of this study was to determine if the aging state of FeS alters the Hg coordination environment as well as the reactivity and bioavailability of sorbed and coprecipitated Hg species. FeS particles were synthesized with and without Hg2+ and aged in anaerobic conditions for multiple time frames spanning from 1 hour to 1 month. For FeS particles synthesized without Hg, Hg2+ was subsequently sorbed to the FeS for 1 day. Analysis of Hg speciation of these materials by X-ray absorption near edge spectroscopy revealed a predominance of 4-coodinate Hg-S species in the sorbed Hg-FeS solids and a mixture of 2- and 4-coordinate Hg-S in the coprecipitated Hg-FeS. The leaching potential of the Hg was assessed by exposing the particles to a solution of dissolved glutathione (a thiolate-based Hg chelator). As expected, the sorbed Hg-FeS released more soluble Hg compared to the co-precipitated Hg-FeS. However, when these particles were exposed to Desulfovibrio desulfuricans ND132 (a known Hg methylator), more Hg was methylated from the co-precipitated Hg-FeS than the sorbed Hg-FeS, consistent with expectations from the Hg-S coordination state and inconsistent with the selective leaching results. Overall, these results suggest that the bioavailability of particulate Hg cannot be easily discerned by leaching potential into bulk solution. Rather, bioavailability entails more subtle interactions at particle-cell interfaces and perhaps correlates with the local Hg-S coordination state in the particles. This data package contains data shown in the referenced publication, including all figures. Each figure is available in the respective *.csv file and a summary of all files are also included in the the xlsx file. Additional formatted data include X-ray diffraction data of the FeS solids are also available in a HPF format (Panalytical software), X-ray absorption spectroscopy data as *.prj files (Athena), and X-ray fluorescence data in its raw data form.

54 ENVIRONMENTAL SCIENCES↗

Materials Data on HgS by Materials Project

HgS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing HgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–S bond lengths are 2.79 Å. S2- is bonded to six equivalent Hg2+ atoms to form a mixture of edge and corner-sharing SHg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on HgS by Materials Project

HgS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent S2- atoms to form corner-sharing HgS4 tetrahedra. All Hg–S bond lengths are 2.60 Å. S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on HgS by Materials Project

HgS is Cinnabar structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one HgS ribbon oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. S2- is bonded in a distorted water-like geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on HgS by Materials Project

HgS is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of one HgS ribbon oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. S2- is bonded in a distorted water-like geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on HgS by Materials Project

HgS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent S2- atoms to form corner-sharing HgS4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.61 Å) Hg–S bond lengths. S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra.

36 MATERIALS SCIENCE↗