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At least 847 records · Page 47
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DOE OSTI2020

Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2Sn(SBr)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.40 Å) Hg–S bond lengths. The Hg–Br bond length is 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two equivalent S2- and one Br1- atom. There are one shorter (3.53 Å) and one longer (3.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.69 Å. Sn2+ is bonded in a tetrahedral geometry to two S2- and two Br1- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Sn–S bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Sn–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHgCl3O2 by Materials Project

NaHgO2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four NaHgO2Cl3 ribbons oriented in the (1, 0, 0) direction. Na is bonded to three O and one Cl atom to form distorted corner-sharing NaClO3 tetrahedra. There are two shorter (2.32 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Cl bond length is 2.90 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Hg–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.64 Å. In the second O site, O is bonded in a single-bond geometry to one Na atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Na and one Hg atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHgSBr by Materials Project

HgCdSBr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted linear geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.52 Å) and two longer (3.74 Å) Hg–Br bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.89 Å) Hg–Br bond lengths. Cd2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing CdS2Br4 square pyramids. Both Cd–S bond lengths are 2.81 Å. There are a spread of Cd–Br bond distances ranging from 3.02–3.67 Å. S2- is bonded in a rectangular see-saw-like geometry to two Hg1+ and two equivalent Cd2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Hg1+ and four equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded to eight Hg1+ and four equivalent Cd2+ atoms to form distorted face-sharing BrCd4Hg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNO4 by Materials Project

HgNO4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgNO4 clusters. Hg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Hg–O bond distances ranging from 2.01–2.46 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Hg atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Hg and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2TeS by Materials Project

Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing HgTe3S tetrahedra. All Hg–Te bond lengths are 2.83 Å. The Hg–S bond length is 2.58 Å. In the second Hg2+ site, Hg2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing HgTeS3 tetrahedra. The Hg–Te bond length is 2.87 Å. All Hg–S bond lengths are 2.70 Å. Te2- is bonded to four Hg2+ atoms to form TeHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SHg4 tetrahedra. S2- is bonded to four Hg2+ atoms to form SHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te4Xe3(O2F13)2 by Materials Project

(XeF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six XeF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.87 Å. There is two shorter (1.88 Å) and three longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te4Kr3(O2F13)2 by Materials Project

(KrF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six KrF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.

36 MATERIALS SCIENCE↗
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 Ba10Ca5Cu10Hg5O31 by Materials Project

Ba10Ca5Cu10Hg5O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.47 Å) and six longer (2.49 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.49 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.64 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. The O–Hg bond length is 2.04 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. The O–Hg bond length is 2.04 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to two Ba2+, two equivalent Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the tenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifteenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixteenth O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnHg4Te5 by Materials Project

Hg4ZnTe5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.88 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.87 Å) Hg–Te bond lengths. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.86 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.89 Å) Hg–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six HgTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.80 Å) Zn–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing TeZn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing TeZnHg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg6Se4Br5 by Materials Project

Hg6TlSe4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form a mixture of distorted edge, face, and corner-sharing HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–Se bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are one shorter (2.88 Å) and one longer (3.22 Å) Hg–Br bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.55 Å) and four longer (3.74 Å) Tl–Br bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi2(SCl4)2 by Materials Project

Hg3Bi2(SCl4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.17 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.43 Å. All Hg–Cl bond lengths are 3.32 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.23 Å. 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 water-like geometry to two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mercury and Radiocesium Accumulation and Associations With Sublethal Endpoints in the Florida Green Watersnake ( Nerodia floridana )

Mercury (Hg) and radiocesium ( 137 Cs) are well-known environmental contaminants with the potential to impact the health of humans and wildlife. Snakes have several characteristics conducive to studying environmental contamination but have rarely been included in the monitoring of polluted sites. We investigated the bioaccumulation of Hg and 137 Cs and associations with sublethal effects (standard metabolic rate [SMR] and hemoparasite infections) in Florida green watersnakes (Nerodia floridana). We captured 78 snakes from three former nuclear cooling reservoirs on the US Department of Energy's Savannah River Site in South Carolina (USA). For captured snakes, we (1) determined whole-body 137 Cs, (2) quantified total Hg (THg) using snake tail clips, (3) conducted hemoparasite counts, and (4) measured the SMR. We used multiple regression models to determine associations among snake body size, capture location, sex, tail THg, whole-body 137 Cs, Hepatozoon spp. prevalence and parasitemia, and SMR. Average whole-body 137 Cs (0.23 ± 0.08 Becquerels [Bq]/g; range: 0.00–1.02 Bq/g) was correlated with snake body size and differed significantly by capture site (Pond B: 0.67 ± 0.05 Bq/g; Par Pond: 0.10 ± 0.02 Bq/g; Pond 2: 0.03 ± 0.02 Bq/g). Tail THg (0.33 ± 0.03 mg/kg dry wt; range: 0.16–2.10 mg/kg) was significantly correlated with snake body size but did not differ by capture site. We found no clear relationship between SMR and contaminant burdens. However, models indicated that the prevalence of Hepatozoon spp. in snakes was inversely related to increasing whole-body 137 Cs burdens. Our results indicate the bioaccumulation of Hg and 137 Cs in N. floridana and further demonstrate the utility of aquatic snakes as bioindicators. Furthermore, our results also suggest a decrease in Hepatozoon spp. prevalence related to increased burdens of 137 Cs. Although the results are intriguing, further research is needed to understand the dynamics between 137 Cs and Hepatozoon spp. infections in semiaquatic snakes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Bioaccumulation of Mercury and Radiocesium in Waterfowl Introduced to a Site with Legacy Contamination

Despite the propensity of waterfowl species to readily accumulate anthropogenic contaminants within polluted environments, few studies have examined bioaccumulation rates over time when entering such a contaminated site. We examined mercury (Hg) and radiocesium ( 137 Cs) bioaccumulation over time in two waterfowl species released into a wetland system containing legacy contamination on the US Department of Energy's Savannah River Site in South Carolina. Released birds were collected at select time intervals over an exposure period of 94 days. We quantified total Hg concentrations in blood, muscle, and liver tissues, and 137 Cs activity in whole-body and muscle tissues. The relationship between the contaminant burdens of different body tissue types was examined over time. Likely a result of microhabitat selection, mallards in our study readily accumulated both Hg and 137 Cs at consistent rates over time within our study system, while ring-neck ducks did not. The findings demonstrated that whole blood can be used as a robust, nondestructive sampling alternative to estimate Hg burdens within muscle and liver, and whole-body 137 Cs activity is a good predictor of muscle burdens. Understanding such bioaccumulation information in waterfowl is useful for the assessment of the potential health risk in wildlife, as well as being important for human risk assessment toward the consumption of popular game species. Environ Toxicol Chem 2022;41:2479–2487. © 2022 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Template‐Directed Growth of Palladium Nanoparticles in Holey Single‐Layer Graphene for High‐Performance Room‐Temperature Hydrogen Sensing

Holey graphene (HG), formed by introducing nanoscale perforations into graphene sheets, combines the structural advantages of continuous sp 2 conjugation with the beneficial effects of high surface area and enhanced chemical reactivity associated with nanoscopic holes. Conventional HG fabrication methods often rely on harsh oxidative treatments that compromise graphene's intrinsic electronic properties by disrupting its sp 2 conjugation. A new approach is introduced to fabricate HG directly from single-layer graphene (SLG), using two-dimensional covalent organic frameworks (COFs) as a template followed by controlled oxygen plasma etching. This method preserves the integrity of the SLG's sp 2 network while producing well-defined holes with an average diameter of 2.7 nm. These hole edges act as reactive sites that facilitate the confined, autoreductive growth of palladium nanoparticles (PdNPs) without external reducing agents. The confined hole geometry prevents NP agglomeration and ensures a uniform size distribution. The resulting Pd@HG hybrid exhibits exceptional chemiresistive hydrogen sensing characteristics, including ultrahigh sensitivity, low detection limits, rapid response and recovery, and long-term stability under both dry and humid conditions. Mechanistic investigations reveal a two-step sensing process involving surface redox interactions and hydrogen absorption into the PdNP lattices. This strategy presents a scalable platform for integrating metal NPs within conductive carbon frameworks for advanced sensing applications.

chemical vapor deposition↗
DOE OSTI2024

The Impact of Sorbent Amendments for Mercury Remediation on the Viability of Soil Microorganisms

Mercury (Hg) remediation across contaminated environments in the United States is an ongoing project. As part of the Hg cleanup strategy at East Fork Poplar Creek (EFPC), located in Oak Ridge, TN, the deployment of sorbents is considered. However, the impact of sorbents on soil microorganisms is poorly understood. In this study, we investigated the effect of sorbents on soil microorganism viability and biofilm formation to assess soil health during sorbent application for Hg remediation. We specifically investigated the effect of two engineered sorbents, Organoclay PM-199 and Organoclay MRM (which are manufactured from clay minerals formulated for various remediation applications), on two gram-negative organisms ( Serratia marcescens and Burkholderia thailandensis ) isolated from the Hg-contaminated EFPC bank soil. Pure cultures of S. marcescens or B. thailandensis were amended with 5% (w/v) and 25% (w/v) PM-199 and MRM, respectively, for 9 days. The samples were harvested, and bacterial cell viability was determined using a BacLight staining kit. Results showed that the growth of sorbent-amended S. marcescens was inhibited in contrast to that of unamended control. Furthermore, biochemical assays were used to analyze bacterial biofilm formation and integral biofilm components. Our results suggest that biofilm formation by sorbent-amended S. marcescens was negatively affected. In contrast, B. thailandensis amended with low concentrations of MRM showed enhanced growth and notable differences in biofilm morphology. These results suggest that the use of organoclay PM-199 and MRM at higher concentrations in field studies may hinder the growth of specific soil microorganisms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Unravelling biogeochemical drivers of methylmercury production in an Arctic fen soil and a bog soil

Arctic tundra soils store a globally significant amount of mercury (Hg), which could be transformed to the neurotoxic methylmercury (MeHg) upon warming and thus poses serious threats to the Arctic ecosystem. However, our knowledge of the biogeochemical drivers of MeHg production is limited in these soils. Using substrate addition (acetate and sulfate) and selective microbial inhibition approaches, we investigated the geochemical drivers and dominant microbial methylators in 60-day microcosm incubations with two tundra soils: a circumneutral fen soil and an acidic bog soil, collected near Nome, Alaska, United States. Results showed that increasing acetate concentration had negligible influences on MeHg production in both soils. However, inhibition of sulfate-reducing bacteria (SRB) completely stalled MeHg production in the fen soil in the first 15 days, whereas addition of sulfate in the low-sulfate bog soil increased MeHg production by 5-fold, suggesting prominent roles of SRB in Hg(II) methylation. Without the addition of sulfate in the bog soil or when sulfate was depleted in the fen soil (after 15 days), both SRB and methanogens contributed to MeHg production. Analysis of microbial community composition confirmed the presence of several phyla known to harbor microorganisms associated with Hg(II) methylation in the soils. Lastly, the observations suggest that SRB and methanogens were mainly responsible for Hg(II) methylation in these tundra soils, although their relative contributions depended on the availability of sulfate and possibly syntrophic metabolisms between SRB and methanogens.

54 ENVIRONMENTAL SCIENCES↗