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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Benzenesulfonamide Derivatives as Complexants and Extractants for Addressing the Mercury Problem at the Savannah River Site

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Its widespread use in medicinal and industrial applications makes it a common chemical exposure and environmental pollutant. It can exist in several forms which include: Metallic mercury (Hg{sup 0}), mercurous (Hg{sub 2}{sup 2+}), mercuric salts (Hg{sup 2+}), and organic mercury (e.g. CH{sub 3}Hg{sup +}), with the latter being the most toxic of all the species. Due to mercury's high toxicity, new approaches towards its detection has received significant attention in the scientific community. Mercury exposure at the Savannah River Site (SRS) has been a recent concern especially with increasing amounts of organic mercury in the saltstone. It originates mainly from its use as an acidic dissolution catalyst of aluminum cladding from target fuels within the uranium and plutonium processing operations [1]. It is present to an amount of about 60 metric tons in the high-level waste (HLW) tanks. Organic Mercury species have been found in low activity waste (LAW) at the site that eventually ends up in the saltstone. Therefore, there is a need for: i) Converting organic mercury to other less toxic forms and ii) Complexation and removal of Hg prior of disposal of LAW in saltstone. Various methods have been developed for selective sensing of mercury in the presence of other toxic metals. These methods include using ligands that can form organo-soluble metal complexes with different optical and spectroscopic properties that can be used for toxic metal sensing. In 2005, our group pioneered an ion-exchange extraction method, in which o-phenylenediamine-derived disulfonamides were used to complex and selectively extract and sense Pb{sup 2+} from aqueous solutions into an organic phase [2,3]. Herein, a disulfonamide and a bis-dansylamide have been shown to extract, complex and sense Hg(II). Ligand 1: The crystal structure of the disulfonamide-Hg complex confirms the complexation of Hg(II) with the ligand. Complexation was corroborated by the {sup 1}H-NMR spectra obtained after contacting solutions of various concentrations of Hg{sup 2+} with 2 mM ligand in chloroform. Distinct resonances are observed at Hg/L ratio of 0.5 that are also observed for the isolated 1:2 complex. In the presence of excess mercury, new resonances, as well as the movement of Et{sub 3}N resonances indicate the formation of a different Hg-sulfonamide-triethylamine complex, presumably having 1:1 Hg:L stoichiometry. The electronic spectra of aqueous phases after extraction show that there was no free ligand absorption at 0.5 eq of Hg, indicating a complete complexation. Complexation was also confirmed by the UV-visible titrations with Hg{sup 2+} at constant ligand concentration. pH-dependent extraction carried out shows that extraction of Hg(II) by ligand 1 was over 90% for most alkaline pHs. Ligand 2: The crystal structure of the Ligand 2 complex formed with Hg(OAc){sub 2} shows a remarkable coordination pattern with 4:2 metal:ligand stoichiometry. The fluorescent bis-dansyl disulfonamide derivative was found to complex and sense HgCl{sub 2} and Hg(OAc){sub 2} by demonstrating fluorescence quenching upon Hg(II) addition in comparison with other metals (Zn(II), Cd(II), Pb(II)). No were observed for Cu(II), Ag(I) and Co(II). We have shown the complexation of Hg(II) by a disulfonamide and a bis-dansyl disulfonamide ligand using several spectroscopic methods. Ligand 1 was able to extract mercury into chloroform and form a complex in the presence of excess mercury by synergistic complexation with triethylamine acting as a co-ligand. X-ray and NMR both confirm a 1:2 HgL{sub 2} stoichiometry. Ligand 2 can be used for sensing of Hg(II) as fluorescence quenching was observed after addition of Hg(II)

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

Materials Data on Hg19(As5Br9)2 by Materials Project

Hg19(As5Br9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with two equivalent HgAs2Br5 pentagonal bipyramids, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Br4 octahedra. Both Hg–As bond lengths are 2.63 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share a cornercorner with one HgAs2Br5 pentagonal bipyramid, corners with two AsHg3As tetrahedra, an edgeedge with one HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br5 pentagonal bipyramid. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.24–3.56 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.60–3.00 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and five Br1- atoms to form HgAs2Br5 pentagonal bipyramids that share corners with two HgAs2Br4 octahedra, a cornercorner with one AsHg3As tetrahedra, and an edgeedge with one HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 34–89°. There are one shorter (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.24–3.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.50 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two As2- and five Br1- atoms. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.69 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As2- and four Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.57–3.58 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Br1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Hg–As bond lengths. There are one shorter (3.41 Å) and one longer (3.63 Å) Hg–Br bond lengths. In the ninth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.58 Å. There are a spread of Hg–Br bond distances ranging from 2.69–2.89 Å. In the tenth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.54 Å. There are a spread of Hg–Br bond distances ranging from 2.56–3.64 Å. There are five inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Br4 octahedra, a cornercorner with one HgAs2Br5 pentagonal bipyramid, and corners with two AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.47 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.46 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the fourth As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra and a cornercorner with one AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. In the fifth As2- site, As2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Te2IBr by Materials Project

Hg3Te2BrI crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Te2-, one I1-, and two Br1- atoms to form a mixture of distorted edge and corner-sharing HgTe2IBr2 square pyramids. The corner-sharing octahedra tilt angles range from 59–62°. Both Hg–Te bond lengths are 2.75 Å. The Hg–I bond length is 3.41 Å. There are one shorter (3.03 Å) and one longer (3.58 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form distorted HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, edges with four HgTe2I2Br2 octahedra, edges with two equivalent HgTe2IBr2 square pyramids, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. Both Hg–Te bond lengths are 2.75 Å. Both Hg–I bond lengths are 3.74 Å. Both Hg–Br bond lengths are 3.16 Å. In the third Hg2+ site, Hg2+ is bonded to two Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with eight HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with four HgTe2I2Br2 octahedra, and an edgeedge with one HgTe2IBr2 square pyramid. The corner-sharing octahedra tilt angles range from 8–73°. There are one shorter (2.74 Å) and one longer (2.75 Å) Hg–Te bond lengths. There are one shorter (3.29 Å) and one longer (3.67 Å) Hg–I bond lengths. There are one shorter (3.30 Å) and one longer (3.51 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two Te2- and four I1- atoms to form distorted HgTe2I4 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with two equivalent HgTe2I4 octahedra, an edgeedge with one HgTe2IBr2 square pyramid, and faces with two HgTe2I2Br2 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. Both Hg–Te bond lengths are 2.74 Å. There are a spread of Hg–I bond distances ranging from 3.33–3.85 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, corners with two equivalent HgTe2IBr2 square pyramids, edges with four HgTe2I2Br2 octahedra, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. Both Hg–Te bond lengths are 2.74 Å. Both Hg–I bond lengths are 3.36 Å. Both Hg–Br bond lengths are 3.56 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Te2-, one I1-, and one Br1- atom. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Te bond lengths. The Hg–I bond length is 3.42 Å. The Hg–Br bond length is 2.92 Å. In the seventh Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Te2-, one I1-, and one Br1- atom. Both Hg–Te bond lengths are 2.74 Å. The Hg–I bond length is 3.44 Å. The Hg–Br bond length is 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.10 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.12 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ and two Te2- atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Hg by Materials Project

Mg5Hg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Hg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hg bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Hg bond lengths are 3.16 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg9Hg3 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hg bond lengths are 3.16 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Hg bond lengths are 3.16 Å. In the ninth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are three shorter (3.14 Å) and five longer (3.16 Å) Mg–Mg bond lengths. All Mg–Hg bond lengths are 3.16 Å. Hg is bonded to twelve Mg atoms to form HgMg12 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with six equivalent HgMg12 cuboctahedra, edges with twelve MgMg10Hg2 cuboctahedra, and faces with twenty MgMg10Hg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4SbO6 by Materials Project

Hg4SbO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Hg4SbO6 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Hg–O bond lengths. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the fourth Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Hg–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.11 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.75+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3HN2O7 by Materials Project

Hg3N2HO7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Hg3N2HO7 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.18 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and five O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.33–2.95 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a distorted single-bond geometry to one Hg+1.67+ and one O2- atom. The Hg–O bond length is 2.22 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.67+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Hg+1.67+ and one N4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Hg3Ge20 by Materials Project

Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Ge atoms. All Hg–Ge bond lengths are 2.69 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Hg3Cl8 by Materials Project

Hg3Al2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Hg3Al2Cl8 clusters. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.66 Å. The Hg–Cl bond length is 2.61 Å. In the second Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.65 Å. The Hg–Cl bond length is 2.58 Å. In the third Hg site, Hg is bonded in a linear geometry to two Hg atoms. There are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.23 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.22 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7(PO5)2 by Materials Project

Hg7(PO5)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 linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.70 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.68 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Hg+1.43+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3ClO by Materials Project

Hg3OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (2.95 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.69 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.62 Å. In the third Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.18 Å. There are one shorter (2.97 Å) and one longer (3.22 Å) Hg–Cl bond lengths. In the fourth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.34 Å) and one longer (2.41 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.21 Å. In the fifth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one Cl1- atom. There are one shorter (2.24 Å) and one longer (2.52 Å) Hg–O bond lengths. The Hg–Cl bond length is 2.99 Å. In the sixth Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.18 Å. There are a spread of Hg–Cl bond distances ranging from 3.05–3.49 Å. In the seventh Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Cl bond length is 2.91 Å. In the eighth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.22 Å. There are one shorter (2.87 Å) and one longer (3.12 Å) Hg–Cl bond lengths. In the ninth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.15 Å. The Hg–Cl bond length is 2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg1+ atoms to form distorted edge-sharing OHg4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9Bi2(AsBr3)4 by Materials Project

Hg9Bi2(AsBr3)4 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are nine inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Br1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.22 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form distorted HgAs2Br3 square pyramids that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 trigonal bipyramid, and an edgeedge with one BiBr6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.46 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As3- and three Br1- atoms. The Hg–As bond length is 2.52 Å. There are a spread of Hg–Br bond distances ranging from 2.51–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two As3- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are one shorter (3.33 Å) and one longer (3.49 Å) Hg–Br bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.28–3.69 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to one As3- and two Br1- atoms. The Hg–As bond length is 2.53 Å. There are one shorter (2.55 Å) and one longer (3.22 Å) Hg–Br bond lengths. In the seventh Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form HgAs2Br3 trigonal bipyramids that share corners with three BiBr6 octahedra and a cornercorner with one HgAs2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 56–73°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.39 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.37–3.57 Å. In the ninth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and four Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.72 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 square pyramid, and a cornercorner with one HgAs2Br3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.73–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, corners with two equivalent HgAs2Br3 trigonal bipyramids, and an edgeedge with one HgAs2Br3 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.82–3.09 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Hg2+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Hg2+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Bi3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg7(P4Br3)2 by Materials Project

Ag2Hg7(P4Br3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four Br1- atoms to form AgP2Br4 octahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two equivalent HgP2Br4 octahedra, corners with two equivalent PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.63 Å. There are two shorter (2.98 Å) and two longer (3.09 Å) Ag–Br bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and four Br1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.19–3.67 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 5-coordinate geometry to two P1- and three Br1- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Hg–P bond lengths. There are one shorter (3.07 Å) and two longer (3.40 Å) Hg–Br bond lengths. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent Br1- atoms to form HgP2Br4 octahedra that share corners with four equivalent AgP2Br4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.59 Å. All Hg–Br bond lengths are 3.15 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2Br4 octahedra, a cornercorner with one HgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 tetrahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the third P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one PHg2P2 tetrahedra and corners with two equivalent PAgHgP2 trigonal pyramids. The P–P bond length is 2.17 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg+1.71+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg7(P4I3)2 by Materials Project

Ag2Hg7(P4I3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four I1- atoms to form AgP2I4 octahedra that share corners with two equivalent AgP2I4 octahedra, corners with two equivalent HgP2I4 octahedra, and corners with four PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.74 Å. There are two shorter (3.03 Å) and two longer (3.12 Å) Ag–I bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.32–3.83 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.26–3.81 Å. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent I1- atoms to form HgP2I4 octahedra that share corners with four equivalent AgP2I4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.69 Å. All Hg–I bond lengths are 3.17 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2I4 octahedra, a cornercorner with one HgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, and corners with three PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the second P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form corner-sharing PHg3P tetrahedra. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 trigonal pyramids that share corners with two equivalent AgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, and corners with three PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Ag1+ and six Hg+1.71+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3AsO5 by Materials Project

Hg3AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.72 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and four O2- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.67+ and one As5+ atom. In the second O2- site, O2- is bonded to four Hg+1.67+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg+1.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg+1.67+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sonochemical oxidation and stabilization of liquid elemental mercury in water and soil

Over 3000 mercury (Hg)-contaminated sites worldwide contain liquid metallic Hg [Hg(0) 1 ] representing a continuous source of elemental Hg(0) in the environment through volatilization and solubilization in water. Currently, there are few effective treatment technologies available to remove or sequester Hg(0) 1 in situ. We investigated sonochemical treatments coupled with complexing agents, polysulfide and sulfide, in oxidizing Hg(0) 1 and stabilizing Hg in water, soil and quartz sand. Results indicate that sonication is highly effective in breaking up and oxidizing liquid Hg(0) 1 beads via acoustic cavitation, particularly in the presence of polysulfide. Without complexing agents, sonication caused only minor oxidation of Hg(0) 1 but increased headspace gaseous Hg(0) g and dissolved Hg(0) aq in water. However, the presence of polysulfide essentially stopped Hg(0) volatilization and solubilization. As a charged polymer, polysulfide was more effective than sulfide in oxidizing Hg(0) 1 and subsequently stabilizing the precipitated metacinnabar (β-HgS) nanocrystals. Sonochemical treatments with sulfide yielded incomplete oxidation of Hg(0) 1 , likely resulting from the formation of HgS coatings on the dispersed µm-size Hg(0) 1 bead surfaces. Sonication with polysulfide also resulted in rapid oxidation of Hg(0) 1 and precipitation of HgS in quartz sand and in the Hg(0) 1 -contaminated soil. This research indicates that sonochemical treatment with polysulfide could be an effective means in rapidly converting Hg(0) 1 to insoluble HgS precipitates in water and sediments, thereby preventing its further emission and release to the environment. We suggest that future studies are performed to confirm its technical feasibility and treatment efficacy for remediation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ecological Traits of Fish for Mercury Biomonitoring: Insights from Compound-Specific Nitrogen and Stable Mercury Isotopes

Here we coupled compound-specific isotopic analyses of nitrogen (N) in amino acids (δ 15 N Glu , δ 15 N Phe ) and mercury stable isotopes (δ 202 Hg, Δ 199 Hg) to quantify ecological traits governing the concentration, variability, and source of Hg in largemouth bass (LB) and pike gudgeon (PG) across four rivers, South Korea. PG displayed uniform Hg concentration (56–137 ng/g), trophic position (TP corrected ; 2.6–3.0, n = 9), and N isotopes in the source amino acid (δ 15 N Phe ; 7–13‰), consistent with their specialist feeding on benthic insects. LB showed wide ranges in Hg concentration (45–693 ng/g), TP corrected (2.8–3.8, n = 14), and δ 15 N Phe (1.3–16‰), reflecting their opportunistic feeding behavior. Hg sources assessed using Hg isotopes reveal low and uniform Δ 199 Hg in PG (0.20–0.49‰), similar to Δ 199 Hg reported in sediments. LB displayed site-specific δ 202 Hg (-0.61 to -0.04‰) and Δ 199 Hg (0.53–1.09‰). At the Yeongsan River, LB displayed elevated Δ 199 Hg and low δ 15 N Phe , consistent with Hg and N sourced from the atmosphere. LB at the Geum River displayed low Δ 199 Hg and high δ 15 N Phe , both similar to the isotope values of anthropogenic sources. Our results suggest that a specialist fish (PG) with consistent ecological traits and Hg concentration is an effective bioindicator species for Hg. When accounting for Hg sources, however, LB better captures site-specific Hg sources.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Mn4Hg3Au by Materials Project

Mn4AuHg3 is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.81 Å. There are four shorter (2.86 Å) and two longer (2.93 Å) Mn–Hg bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.79 Å. There are four shorter (2.89 Å) and two longer (2.98 Å) Mn–Hg bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Au and four Hg atoms. All Mn–Au bond lengths are 2.87 Å. There are two shorter (2.86 Å) and two longer (2.90 Å) Mn–Hg bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Hg atoms. There are six shorter (2.87 Å) and two longer (2.90 Å) Mn–Hg bond lengths. Au is bonded in a 8-coordinate geometry to eight Mn and two equivalent Hg atoms. Both Au–Hg bond lengths are 3.07 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight Mn and two equivalent Au atoms. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗