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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca4Hg9 by Materials Project

Ca4Hg9 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to eleven Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.14–3.58 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.22–3.50 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Ca atoms. In the second Hg site, Hg is bonded in a 7-coordinate geometry to six Ca and one Hg atom. The Hg–Hg bond length is 3.08 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Ca and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four equivalent Ca and four Hg atoms. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb15Hg16 by Materials Project

Rb15Hg16 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.87–4.25 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.76–3.99 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.68–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.74–3.96 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are four shorter (3.97 Å) and four longer (3.98 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to five Rb and three equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.13 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six Rb and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 9-coordinate geometry to six Rb and three equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to eight Rb and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Hg11N3)2 by Materials Project

Mg(Hg11N3)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent N atoms. All Mg–N bond lengths are 2.13 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.71 Å. The Hg–N bond length is 2.20 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.98 Å. The Hg–N bond length is 2.14 Å. In the third Hg site, Hg is bonded in a single-bond geometry to two Hg and one N atom. There are one shorter (3.10 Å) and one longer (3.27 Å) Hg–Hg bond lengths. The Hg–N bond length is 2.46 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the fifth Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal bipyramidal geometry to five Hg atoms. In the second N site, N is bonded in a trigonal planar geometry to one Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4Hg11(AsBr4)4 by Materials Project

Hg11Ga2(AsBr2)4(GaBr4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four GaBr4 clusters and one Hg11Ga2(AsBr2)4 framework. In each GaBr4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.32 Å) and three longer (2.38 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11Ga2(AsBr2)4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one As3- atom. The Hg–Hg bond length is 2.68 Å. The Hg–As bond length is 2.65 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a distorted rectangular see-saw-like geometry to one Hg+1.45+, one As3-, and two equivalent Br1- atoms. The Hg–Hg bond length is 2.67 Å. The Hg–As bond length is 2.63 Å. Both Hg–Br bond lengths are 3.64 Å. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two As3- atoms. Both Hg–As bond lengths are 2.55 Å. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg+1.45+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

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↗
DOE OSTI2020

Materials Data on Ga4Hg11(PCl4)4 by Materials Project

Hg11P4(GaCl4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight GaCl4 clusters and one Hg11P4 framework. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.17 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11P4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to one Hg+1.45+ and one P3- atom. The Hg–Hg bond length is 2.67 Å. The Hg–P bond length is 2.52 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one P3- atom. The Hg–Hg bond length is 2.67 Å. The Hg–P bond length is 2.54 Å. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two P3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two P3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg+1.45+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg+1.45+ atoms to form corner-sharing PHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHg11 by Materials Project

RbHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve Hg atoms to form RbHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent RbHg12 cuboctahedra. There are eight shorter (3.96 Å) and four longer (3.97 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve equivalent Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent RbHg12 cuboctahedra. All Hg–Hg bond lengths are 3.42 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.20 Å) and three longer (3.26 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a distorted single-bond geometry to one Rb and five Hg atoms. All Hg–Hg bond lengths are 3.34 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Hg atoms. Both Hg–Hg bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Sb7H2Xe3F59 by Materials Project

(XeF5)3Hg2Sb7H2F44 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six XeF5 clusters and one Hg2Sb7H2F44 sheet oriented in the (0, 1, 1) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.96 Å) and four longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the Hg2Sb7H2F44 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.51 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.61 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. In the fifth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.54 Å) H–F bond length. There are forty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the ninth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the sixteenth F site, F is bonded in a distorted water-like geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the thirtieth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-fourth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the thirty-fifth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-ninth F site, F is bonded in a linear geometry to one Hg and one Sb atom. In the fortieth F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-first F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the forty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-fourth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7(P2Br3)2 by Materials Project

Hg7(P2Br3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted square co-planar geometry to two equivalent P1- and two equivalent Br1- atoms. Both Hg–P bond lengths are 2.49 Å. Both Hg–Br bond lengths are 3.36 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded to two P1- and four Br1- atoms to form distorted HgP2Br4 pentagonal pyramids that share corners with two equivalent HgP2Br4 pentagonal pyramids, corners with two PHg3P tetrahedra, and an edgeedge with one HgP2Br4 pentagonal pyramid. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.40 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 5-coordinate geometry to two equivalent P1- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 2.99–3.32 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to one P1- and four Br1- atoms. The Hg–P bond length is 2.48 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.63 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with two PHg3P tetrahedra. The P–P bond length is 2.21 Å. In the second P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with three PHg3P tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.43+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.43+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to three Hg+1.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Hg6 by Materials Project

Cu7Hg6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and three Hg atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.58 Å. There are one shorter (2.51 Å) and two longer (2.89 Å) Cu–Hg bond lengths. In the second Cu site, Cu is bonded in a cuboctahedral geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.54 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to six Cu and three Hg atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. There are two shorter (2.77 Å) and one longer (2.79 Å) Cu–Hg bond lengths. In the fourth Cu site, Cu is bonded in a 6-coordinate geometry to six Cu atoms. Both Cu–Cu bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five Hg atoms. There are one shorter (2.50 Å) and two longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Hg bond distances ranging from 2.79–2.92 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Cu and six Hg atoms. There are three shorter (2.76 Å) and three longer (2.96 Å) Cu–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to three Cu and two Hg atoms. There are one shorter (2.90 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two Cu and four Hg atoms. Both Hg–Hg bond lengths are 3.14 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to five Cu and four Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Removable, Sequestration Coatings for Mitigating Hazardous Contaminants Related to Deactivation and Decommissioning Activities

This project is a collaborative effort between InnoSense LLC (ISL) and Oak Ridge National Laboratory (ORNL) aimed at mitigating the mercury (Hg) contamination problem at the Y-12 National Security Complex (NSC). The report summarizes the research and technology development work of the Phase IIB Project, led by Dr. Uma Sampathkumaran at ISL for the period of July 31, 2017–October 31, 2021. The Y-12 site cleanup includes technologies for safe and cost-effective facility demolition, soil remediation, and on-site treatment and disposal of mercury bearing wastes. One of the technology demonstration goals was a reactive strippable coating for targeted pre-demolition and de-contamination to limit Hg mobilization and the volume of debris requiring treatment for disposal. Toward this, ISL has developed a water-based reactive strippable coating (Trap & See-Hg™) to sequester elemental Hg(0) and mercuric Hg(II) species in the coating. The coating provides multiple benefits including (1) Hg vapor suppression, (2) sealing in the hazardous contaminants, (3) visually locating the contaminant through color changes, and (4) remediating the contaminated surfaces upon coating removal. Through collaboration between ORNL and ISL in Phase II work, the team successfully demonstrated the Trap & See-Hg technology to (1) visually locate the presence of Hg on concrete, soil and drywall surfaces, (2) effectively sequester all mercury species (elemental, soluble and insoluble Hg) from lab-generated and ex-situ soil and brick/rubble samples collected from the Y 12 site with 80 to 95% efficiency to capture/reduce Hg vapor concentration, (3) be applied by manual and robotic spray applicators and cure at room ambient, (4) remain a cohesive and peelable coating upon drying, and (5) sequester Hg0 from walls in the alpha-2 building basement at Y-12 during a small scale in-situ field trial. In Phase IIB, ISL’s effort was focused on refining the coating formulations with additives containing passive and reactive sorbents, colorimetric indicator, and thixotropic agents to achieve the desired performance. The paints were then evaluated at ORNL for applicability to metal and concrete surfaces of different sizes and shapes, and soil rubble, Hg-sorption capacity and achieving sag-free coating on surfaces when applied by a manual spray applicator. Ambient cure of the coating resulted in a dry thickness of 16–20 mil. The coatings were removed from smooth or rough surfaces with low to moderate force. Both lab-generated Hg-contaminated samples and soil and brick/rubble samples containing a range of Hg concentrations (collected from the Y-12 site by UCOR) were used in this project. Optimized formulations were applied to these samples and evaluated for ability to suppress Hg vapors, sequester Hg 0 and Hg(II) species and color mapping of mercury species on the test surface. The ORNL team initially identified three to four potential sites at Y-12 and ORNL for potential demonstration. However, the pandemic closed any possible avenues for on-site demonstration of the robotic spray applicator. The metal and concrete samples with low to high Hg content provided by UCOR from an ongoing demolition were subsequently used for ex-situ sample characterization and analysis at ORNL over a period of 25 days. The coatings suppressed Hg vapors with an efficiency of 95–99% from heavily contaminated metal and 60% from concrete substrate. Analysis of total Hg in the peeled paints indicates sorption capacities ranging from 12 µg Hg/g of paint from concrete to 1.2 mg Hg/g of paint from the metal substrates while peeled paints from soil samples could capture a total Hg from 2.3 mg Hg/g to 66 mg/g paint. Toxicity characteristic leaching procedure (TCLP) tests recovered total mercury leached at 0.15±0.0008 µg/L for concrete to 126.81±0.67 µg/L and 377.25±5.67 µg/L for the two metal substrates, to allow for informed decisions on downstream disposal considerations. Together, this Phase IIB demonstrated the potential value of the Trap & See-Hg for Hg uptake, vapor suppression, and color mapping, and may thus be used to enhance worker safety during site cleanup, facility demolition, and downstream waste disposal at Y-12 NSC.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on K3Hg11 by Materials Project

K3Hg11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–4.01 Å. In the second K site, K is bonded to twelve Hg atoms to form distorted face-sharing KHg12 cuboctahedra. There are four shorter (3.75 Å) and eight longer (4.04 Å) K–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 7-coordinate geometry to three K and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.16 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five K and five Hg atoms. There are one shorter (3.06 Å) and one longer (3.16 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 12-coordinate geometry to four equivalent K and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Hg19 by Materials Project

Rb5Hg19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.91 Å) and eight longer (4.18 Å) Rb–Hg bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.79–4.25 Å. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to four Rb and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.23 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Rb and six Hg atoms. All Hg–Hg bond lengths are 3.31 Å. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Rb and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Hg19 by Materials Project

Cs5Hg19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to seventeen Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.88–4.39 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.98 Å) and eight longer (4.27 Å) Cs–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to five Cs and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.16–3.29 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Cs and six Hg atoms. There are two shorter (3.36 Å) and one longer (3.42 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Cs and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg5 by Materials Project

MgHg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.18–3.25 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.25 Å) and four longer (3.28 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg11 by Materials Project

SrHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve Hg atoms to form SrHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent SrHg12 cuboctahedra. There are four shorter (3.76 Å) and eight longer (3.82 Å) Sr–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve equivalent Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent SrHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.10 Å) and three longer (3.12 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Sr and eight Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fourth Hg site, Hg is bonded in a 5-coordinate geometry to one Sr and five Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3InHg10 by Materials Project

Ba3Hg10In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Hg atoms to form distorted face-sharing BaHg12 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.96 Å) Ba–Hg bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.78 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, three equivalent Hg, and one In atom. There are two shorter (3.05 Å) and one longer (3.14 Å) Hg–Hg bond lengths. The Hg–In bond length is 3.10 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ba and five Hg atoms. There are one shorter (2.93 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba, two equivalent Hg, and two equivalent In atoms. Both Hg–In bond lengths are 3.24 Å. In is bonded in a distorted body-centered cubic geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Global Simulation of Atmospheric Mercury Concentrations and Deposition Fluxes

Results from a numerical model of the global emissions, transport, chemistry, and deposition of mercury (Hg) in the atmosphere are presented. Hg (in the form of Hg(O) and Hg(II)) is emitted into the atmosphere from natural and anthropogenic sources (estimated to be 4000 and 2100 Mg/ yr, respectively). It is distributed between gaseous, aqueous and particulate phases. Removal of Hg from the atmosphere occurs via dry deposition and wet deposition, which are calculated by the model to be 3300 and 2800 Mg/ yr, respectively. Deposition on land surfaces accounts for 47% of total global deposition. The simulated Hg ambient surface concentrations and deposition fluxes to the Earth's surface are consistent with available observations. Observed spatial and seasonal trends are reproduced by the model, although larger spatial variations are observed in Hg(O) surface concentrations than are predicted by the model. The calculated atmospheric residence time of Hg is -1.7 years. Chemical transformations between Hg(O) and HG(II) have a strong influence on Hg deposition patterns because HG(II) is removed faster than Hg(O). Oxidation of Hg(O) to HG(II) occurs primarily in the gas phase, whereas HG(II) reduction to Hg(O) occurs solely in the aqueous phase. Our model results indicated that in the absence of the aqueous reactions the atmospheric residence time of Hg is reduced to 1.2 from 1.7 years and the Hg surface concentration is -25% lower because of the absence of the HG(II) reduction pathway. This result suggests that aqueous chemistry is an essential component of the atmospheric cycling of Hg.

Shia, Run-Lie↗