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DOE OSTI2020

Materials Data on ZrHg3(SBr3)2 by Materials Project

ZrHg3(SBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.63–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–S bond lengths are 2.50 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Hg–Br bond lengths. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SeBr3)2 by Materials Project

ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2(SeN)2 by Materials Project

HgC2(NSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgC2(NSe)2 ribbons oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 6-coordinate geometry to two equivalent N3- and two equivalent Se2- atoms. Both Hg–N bond lengths are 2.93 Å. Both Hg–Se bond lengths are 2.53 Å. C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C4+ atom. Se2- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHgSI by Materials Project

AgHgSI crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form corner-sharing AgS2I2 tetrahedra. There are one shorter (2.61 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (2.80 Å) and one longer (2.94 Å) Ag–I bond lengths. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.40 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Hg2+ atoms to form distorted corner-sharing SAg2Hg2 trigonal pyramids. I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg7(P2Br3)2 by Materials Project

Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. 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 3.14–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two P3- atoms. Both Hg–P bond lengths are 2.42 Å. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All Sn–Br bond lengths are 2.76 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 trigonal pyramids. In the second P3- site, P3- is bonded to four Hg2+ atoms to form PHg4 tetrahedra that share corners with three equivalent PHg3P tetrahedra and a cornercorner with one PHg4 trigonal pyramid. In the third P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br4 octahedra and corners with three equivalent PHg4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the fourth P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br3 square pyramids and corners with three equivalent PHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg7(As2I3)2 by Materials Project

Hg7Sn(As2I3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and three I1- atoms to form distorted HgAs2I3 square pyramids that share corners with three equivalent HgAs2I4 octahedra, corners with two equivalent HgAs2I3 square pyramids, a cornercorner with one AsHg3As tetrahedra, an edgeedge with one HgAs2I4 octahedra, and edges with two equivalent HgAs2I3 square pyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are one shorter (2.60 Å) and one longer (2.62 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As3- and four I1- atoms to form distorted HgAs2I4 octahedra that share corners with two equivalent HgAs2I4 octahedra, corners with three equivalent HgAs2I3 square pyramids, a cornercorner with one AsHg3As tetrahedra, edges with four equivalent HgAs2I4 octahedra, and an edgeedge with one HgAs2I3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.34–3.72 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. Sn4+ is bonded in a 3-coordinate geometry to three equivalent I1- atoms. All Sn–I bond lengths are 2.98 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Hg2+ and one As3- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2I4 octahedra and corners with three equivalent AsHg4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. 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 three equivalent Hg2+ and one As3- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2I3 square pyramids and corners with three equivalent AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mercury methylation potential in a sand dune on Lake Michigan's eastern shoreline

Lake Michigan hosts the largest freshwater sand dune system in the world and is economically important for the fishery industry and tourism. Due to industrial pollution and atmospheric mercury (Hg) deposition, toxic levels of methylmercury (MeHg) have been found in the Lake biota, but little information is known regarding MeHg sources and Hg methylation potential in the shoreline sand dunes. In this study, we conducted anaerobic incubation experiments with beach sands collected from Ludington, Michigan, and examined the effects of organic carbon substrate addition, inorganic nitrogen, and mineral magnetite on Hg methylation. Despite nutrient poor and low-organic carbon conditions, appreciable Hg methylation activity coupled with carbon degradation was observed in the sands. Addition of acetate as a carbon source substantially increased MeHg production from 2 to 380 ng/kg sediment while acetate was rapidly degraded in the first 19 days of incubation. Ammonium addition showed little influence on carbon degradation or Hg methylation, whereas iron oxide addition (~1% dry weight) significantly inhibited both carbon degradation and MeHg production (by up to 90%), highlighting strongly coupled interactions between microbes, carbon substrates, and minerals. This research demonstrates the potential of microbial Hg methylation in the sand dunes, which may play a role in MeHg input and bioaccumulation in the Lake Michigan ecosystem.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on UHg3(TeCl3)2 by Materials Project

UHg3(TeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are two shorter (2.62 Å) and four longer (2.64 Å) U–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. Both Hg–Te bond lengths are 2.72 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.42 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four equivalent HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Cl bond lengths. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two Cl1- atoms. There are one shorter (3.85 Å) and one longer (3.92 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+, two equivalent Hg2+, and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+, two Hg2+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SCl3)2 by Materials Project

ZrHg3(SCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are four shorter (2.49 Å) and two longer (2.51 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.39 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Hg–Cl bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SeCl3)2 by Materials Project

ZrHg3(SeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are four shorter (2.49 Å) and two longer (2.50 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.36 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. Both Hg–Se bond lengths are 2.57 Å. There are two shorter (3.12 Å) and two longer (3.15 Å) Hg–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg4(PCl3)2 by Materials Project

ZrHg4(PCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with six HgP2Cl4 octahedra and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Zr–Cl bond distances ranging from 2.48–2.53 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with two equivalent ZrCl6 octahedra, an edgeedge with one ZrCl6 octahedra, an edgeedge with one HgP2Cl4 octahedra, and faces with two equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. Both Hg–P bond lengths are 2.47 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. Both Hg–P bond lengths are 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.50 Å. In the third Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra, an edgeedge with one HgP2Cl4 octahedra, and faces with two equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. Both Hg–P bond lengths are 2.46 Å. There are a spread of Hg–Cl bond distances ranging from 3.11–3.43 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two P3- and two Cl1- atoms. Both Hg–P bond lengths are 2.44 Å. There are one shorter (3.27 Å) and one longer (3.46 Å) Hg–Cl bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SI)2 by Materials Project

Hg3S2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.48 Å. Both Hg–I bond lengths are 3.18 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.08–3.69 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HgBr2(NO6)2 by Materials Project

K2HgBr2(NO6)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Hg2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Br5+ atom. The O–Br bond length is 1.71 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Ag3(HgTe4)2 by Materials Project

Ag3In3(HgTe4)2 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with four HgTe4 tetrahedra, and corners with six InTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.82 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Hg–Te bond lengths are 2.87 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with four HgTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, two Hg2+, and one In3+ atom to form corner-sharing TeInAgHg2 tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectroscopic and computational investigations of organometallic complexation of group 12 transition metals by methanobactins from Methylocystis sp. SB2

Methanotrophic bacteria catalyze the aerobic oxidation of methane to methanol using Cu-containing enzymes, thereby exerting a modulating influence on the global methane cycle. To facilitate the acquisition of Cu ions, some methanotrophic bacteria secrete small modified peptides known as “methanobactins,” which strongly bind Cu and function as an extracellular Cu recruitment relay, analogous to siderophores and Fe. In addition to Cu, methanobactins form complexes with other late transition metals, including the Group 12 transition metals Zn, Cd, and Hg, although the interplay among solution-phase configurations, metal interactions, and the spectroscopic signatures of methanobactin-metal complexes remains ambiguous. In this study, the complexation of Zn, Cd, and Hg by methanobactin from Methylocystis sp. strain SB2 was studied using a combination of absorbance, fluorescence, extended x-ray absorption fine structure (EXAFS) spectroscopy, and time-dependent density functional theory (TD-DFT) calculations. We report changes in sample absorbance and fluorescence spectral dynamics, which occur on a wide range of experimental timescales and characterize a clear stoichiometric complexation dependence. Mercury L3-edge EXAFS and TD-DFT calculations suggest a linear model for Hg--S coordination, and TD-DFT suggests a tetrahedral model for Zn 2+ and Cd 2+ . We observed an enhancement in the fluorescence of methanobactin upon interaction with transition metals and propose a mechanism of complexation-hindered isomerization drawing inspiration from the wild-type Green Fluorescent Protein active site. Collectively, our results represent the first combined computational and experimental spectroscopy study of methanobactins and shed new light on molecular interactions and dynamics that characterize complexes of methanobactins with Group 12 transition metals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on MgHg3(Cl4O3)2 by Materials Project

Mg(O3Cl)2(HgCl2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three mercuric chloride molecules and one Mg(O3Cl)2 ribbon oriented in the (1, 0, 0) direction. In the Mg(O3Cl)2 ribbon, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.88 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. Cl is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Patterns of Trace Element Accumulation in Waterfowl Restricted to Impoundments Holding Coal Combustion Waste

Waterfowl are often exposed to and readily accumulate anthropogenic contaminants when foraging in polluted environments. Settling impoundments containing coal combustion waste (CCW) enriched in trace elements such as arsenic (As), selenium (Se), and mercury (Hg) are often used by free-ranging migratory and resident waterfowl and represent potential sources for contaminant uptake. To assess accumulation of CCW contaminants, we experimentally restricted waterfowl to a CCW-contaminated impoundment and quantified trace element burdens in blood, muscle, and liver tissues over known periods of exposure (between 3 and 92 d). From these data we developed models 1) to predict elemental bioaccumulation with increased exposure time, and 2) to predict muscle/liver burdens based on concentrations in blood as a nondestructive sampling method. Although Hg and As did not bioaccumulate in our waterfowl, we observed an increase in Se concentrations in muscle, liver, and blood tissues over the duration of our experiment. Furthermore, we found that blood may be used as an effective nondestructive sampling alternative to predict muscle and liver tissue concentrations in birds contaminated with Se and As through dietary exposure. These data provide unique insights into accumulation rates of contaminants for waterfowl utilizing habitats contaminated with CCW and demonstrate the efficacy of nonlethal sampling of waterfowl to quantify contaminant exposure. Environ Toxicol Chem 2020;39:1052–1059.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on RbHg3N(Cl4O)2 by Materials Project

RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms. In the fifth Cl1- site, Cl1- is bonded to one Rb1+ and four Hg2+ atoms to form distorted edge-sharing ClRbHg4 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗