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All sourcesNASA NTRSDOE OSTI
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 Sr14Hg51 by Materials Project

Sr14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.74 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.61 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.49–3.63 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Sr and eight Hg atoms. There are six shorter (3.23 Å) and two longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and eight Hg atoms. There are two shorter (3.19 Å) and six longer (3.21 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.38 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and two Hg atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and four Hg atoms. All Hg–Hg bond lengths are 3.32 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.29 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.24–3.35 Å. In the tenth Hg site, Hg is bonded to four Sr and eight Hg atoms to form distorted face-sharing HgSr4Hg8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and seven Hg atoms. In the twelfth Hg site, Hg is bonded in a 12-coordinate geometry to four Sr and eight Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. Both Hg–Hg bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb14Hg51 by Materials Project

Yb14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.78 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.67 Å. In the third Yb site, Yb is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.27–3.59 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.23–3.66 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.36–3.62 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.33 Å. In the second Hg site, Hg is bonded to four Yb and eight Hg atoms to form distorted face-sharing HgYb4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.90–3.28 Å. In the third Hg site, Hg is bonded in a 12-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.31 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.36 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.34 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and six Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and four Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. In the twelfth Hg site, Hg is bonded in a 4-coordinate geometry to four Yb and four Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Yb and six Hg atoms. Both Hg–Hg bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14Hg51 by Materials Project

Ca14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.72 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.32–3.57 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.19–3.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.37–3.59 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.28 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.37 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.35 Å. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. All Hg–Hg bond lengths are 3.29 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are two shorter (3.00 Å) and one longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Ca and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.32 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are one shorter (2.99 Å) and one longer (3.27 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Ca and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.28 Å. In the tenth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. In the twelfth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Ca and six Hg atoms. Both Hg–Hg bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
NASA NTRS1974

NO and O3 measurements in the lower stratosphere from a U-2 aircraft

In situ measurements of nitric oxide and ozone were carried out at altitudes up to 21 km during two flights of a U-2 aircraft on Dec. 6 and 18, 1973, over the west coast of the United States. A chemiluminescent detector based on the luminescent reaction of nitric acid with excess ozone was used in nitric acid measurements. Ozone concentration measurements were based on the absorption of the Hg line at 2,537 A in the Hartley continuum. The results are compared with available data.

Loewenstein, M.↗
NASA NTRS1992

Responses to graded lower body negative pressure after space flight

Lower body negative pressure tests (0 to -60 mm Hg) were administered 2-3 times preflight and 4 times postflight (L0 to L7), to evaluate the effect of space flight on orthostatic responses. This paper presents preliminary findings from the first 4 crew members who have completed this protocol. Overall the results suggest a greater orthostatic strain lasting approximately two days postflight, that may have been due to enhanced pooling of blood in body regions other than the calf.

Fortney, Suzanne M.↗
DOE OSTI2020

Materials Data on Ba20Zn5Hg99 by Materials Project

Ba20Hg99Zn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.78–3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.42–3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.72–3.99 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to three equivalent Ba, three equivalent Hg, and one Zn atom. All Hg–Hg bond lengths are 3.18 Å. The Hg–Zn bond length is 2.95 Å. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the third Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.07 Å. In the fourth Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form face-sharing HgBa3Hg9 cuboctahedra. There are three shorter (3.26 Å) and three longer (3.29 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the sixth Hg site, Hg is bonded in a 9-coordinate geometry to four Ba, four Hg, and one Zn atom. There are one shorter (3.10 Å) and one longer (3.24 Å) Hg–Hg bond lengths. The Hg–Zn bond length is 3.23 Å. In the seventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.16 Å) and three longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to three equivalent Ba, six Hg, and two Zn atoms. All Hg–Hg bond lengths are 3.28 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Hg–Zn bond lengths. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, six Hg, and one Zn atom. The Hg–Zn bond length is 2.98 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a distorted single-bond geometry to three Ba, three Hg, and one Zn atom. The Hg–Zn bond length is 2.75 Å. In the twelfth Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Hg–Hg bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Hg atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Hg31 by Materials Project

K7Hg31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.72–4.02 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–3.69 Å. In the third K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fifth 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 3.46–3.99 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.63–3.83 Å. There are twenty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.16 Å. In the fifteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the sixteenth Hg site, Hg is bonded in a body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 2.94 Å. In the seventeenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 3.03 Å. In the eighteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the twentieth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(TlHg)2 by Materials Project

Ba(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to nine Hg and six equivalent Tl atoms. There are a spread of Ba–Hg bond distances ranging from 3.67–4.03 Å. There are four shorter (3.74 Å) and two longer (4.23 Å) Ba–Tl bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to five equivalent Ba, three Hg, and two equivalent Tl atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.18 Å. Tl is bonded in a 2-coordinate geometry to three equivalent Ba, two Hg, and five equivalent Tl atoms. There are one shorter (3.19 Å) and four longer (3.45 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO)4 by Materials Project

Hg5(OCl)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg5(OCl)4 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two O and three Cl atoms. There are one shorter (2.12 Å) and one longer (2.17 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.80–3.02 Å. In the second Hg site, Hg is bonded in a linear geometry to two O and one Cl atom. There are one shorter (2.04 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.07 Å. In the third Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three Hg atoms. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Hg and one Cl atom. The Cl–Cl bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.56 Å) Hg–O bond lengths. There are one shorter (2.61 Å) and one longer (3.31 Å) Hg–Cl bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.32 Å. Both Hg–Cl bond lengths are 2.89 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. There are two shorter (3.25 Å) and two longer (3.40 Å) Hg–Cl bond lengths. O2- is bonded to four Hg+1.50+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Br1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Hg–O bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to one Hg+1.38+, two O2-, and one Br1- atom. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Br bond length is 2.83 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one Br1- atom. The Hg–Hg bond length is 3.12 Å. The Hg–Br bond length is 3.83 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted trigonal planar geometry to one O2- and two Br1- atoms. The Hg–O bond length is 3.07 Å. There are one shorter (3.17 Å) and one longer (3.42 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted bent 120 degrees geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 3.04 Å. The Hg–Br bond length is 2.83 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 2.51 Å. The Hg–Br bond length is 3.52 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.56 Å) and one longer (3.14 Å) Hg–Br bond lengths. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Hg–O bond lengths. The Hg–Br bond length is 3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.78 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.38+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg+1.38+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Feasibility of Metal Oxide Glasses and Polymer Membranes as Sorbents for Gaseous Oxidized Mercury

Mass spectrometry methods are currently under development by the atmospheric mercury (Hg) research community to elucidate the identity of atmospheric oxidized mercury (Hg II ) compounds. Due to high instrument detection limits, materials that can quantitatively preconcentrate atmospheric Hg II without facilitating compound-altering chemical reactions are needed to support these methods. Cation exchange membranes (CEM) and nylon membranes are currently used to preconcentrate ambient Hg II for concentration measurements and Hg II compound estimation, respectively. However, CEM and nylon membranes are poor candidates for observations by mass spectrometry methods due to release of interfering compounds upon heating; glasses do not have this problem. Here, three metal oxide glasses were explored as potential alternatives for Hg II preconcentration for future use with mass spectrometry methods: calcium phosphate (CaP), iron phosphate (FeP), and calcium aluminate (CaAl). The glasses demonstrated quantitative selective capture of HgBr 2 without capture of Hg 0 . Under ambient conditions, the CaP, FeP, and CaAl sorbed 36.4 ± 12.6% of the total HgII as the CEM. However, when Hg concentrations were normalized to surface area, CaP, FeP, and CaAl sorbed more HgBr 2 in the laboratory and ambient HgII compared to CEM. The CEM and CaP retained similar concentrations of HgBr 2 when preloaded samples were deployed in the field. Additionally, a permeation tube-based calibrator was used to load sorbents with HgBr 2 for investigation of HgII retention on CEM and thermal desorption profile changes on nylon membranes during active sampling. Nylon membranes were purchased from three vendors and used to compare HgBr 2 retention; a different HgBr 2 thermal desorption profile was achieved for each vendor’s nylon membrane.

Amides↗
NASA NTRS1994

Recent bed rest results and countermeasure development at NASA

Bedrest studies of normal subjects provide opportunities to understand physiologic responses to supine posture and inactivity. Furthermore, head-down tilt has been a valuable procedure to investigate adaptation to microgravity and development of countermeasures to maintain the health and well-being of humans during space-flight. Recent bedrest experiments at NASA have ranged in duration from a few hours to 17 weeks. Acute studies of 6 degrees head-down tilt indicate that elevation of capillary blood pressure from 28 to 34 mm Hg and increased capillary perfusion in tissues of the head cause facial and intracranial edema. Intracranial pressure increases from 2 to 17 mm Hg going from upright posture to 6 degrees head-down tilt. Microvessels of the head have a low capacity to constrict and diminish local perfusion. Elevation of blood and tissue fluid pressures/flow in the head may also explain the higher headward bone density associated with long-term head-down tilt. These mechanistic studies of head-down tilt, along with a better understanding of the relative stresses involved with upright posture and lower body negative pressure, have facilitated development of suitable physiologic countermeasures to maintain astronaut health during microgravity. Presently no exercise hardware is available to provide a blood pressure gradient from head to feet in space. However, recent studies in our laboratory suggest that treadmill exercise using a graded lower-body compression suit and 100 mmHg lower body negative pressure provides equivalent or greater physiologic stress than similar upright exercise on Earth. Therefore, exercise within a lower body negative pressure chamber may provide a cost-effective and simple countermeasure to maintain the cardiovascular and neuro-musculoskeletal systems of astronauts during long-duration flight.

manned↗
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.14–3.25 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Mg and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.27 Å. In the second Hg site, Hg is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHg3 by Materials Project

FeHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing FeHg12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.22 Å) Fe–Hg bond lengths. Hg is bonded in a 2-coordinate geometry to four equivalent Fe and six equivalent Hg atoms. There are four shorter (3.01 Å) and two longer (3.07 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Hg2H(SeO5)2 by Materials Project

Hg2Cd2H(SeO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.69 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–3.05 Å. Cd2+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Cd–H bond length is 2.49 Å. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ atoms. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg+1.50+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg5 by Materials Project

MgHg5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Hg atoms to form a mixture of corner and edge-sharing MgHg12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.35 Å) Mg–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two equivalent Mg atoms. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗