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DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.52 Å. There are a spread of Hg–Cl bond distances ranging from 2.77–3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.88 Å. There are a spread of Hg–Cl bond distances ranging from 3.08–3.27 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.28 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.83 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.16 Å) and one longer (2.62 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.42–3.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHg3As2Cl3 by Materials Project

AgHg3As2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Cl1- atoms to form distorted AgCl4 trigonal pyramids that share corners with four HgAs2Cl4 octahedra and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.49 Å) and two longer (2.91 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.50–2.86 Å. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Cl4 octahedra, and an edgeedge with one AgCl4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.16–3.27 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are two shorter (2.84 Å) and two longer (3.49 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Cl1- atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Hg–As bond lengths. There are one shorter (2.83 Å) and one longer (2.95 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, a cornercorner with one AgCl4 trigonal pyramid, and edges with two HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.11–3.44 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, corners with two equivalent AgCl4 trigonal pyramids, and edges with two equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 27–87°. Both Hg–As bond lengths are 2.55 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, edges with two equivalent HgAs2Cl4 octahedra, and edges with two equivalent AgCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–87°. Both Hg–As bond lengths are 2.57 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Hg–Cl bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Cl4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one ClAg2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. The As–As bond length is 2.43 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClAg2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 72–80°. The As–As bond length is 2.44 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClAg2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Ag1+ and four Hg2+ atoms to form ClAg2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Ag1+ and three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Br3 by Materials Project

CuHg3As2Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four HgAs2Br4 octahedra, corners with two equivalent CuBr4 tetrahedra, edges with four HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.40 Å) and two longer (2.67 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four HgAs2Br4 octahedra, corners with two CuBr4 tetrahedra, edges with three HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–90°. There are a spread of Cu–Br bond distances ranging from 2.36–2.74 Å. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Br1- atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.56 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form distorted HgAs2Br4 pentagonal pyramids that share corners with four HgAs2Br4 octahedra, corners with two equivalent AsHg3As tetrahedra, edges with four HgAs2Br4 octahedra, and edges with three CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. Both Hg–As bond lengths are 2.59 Å. There are two shorter (3.03 Å) and two longer (3.42 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, a cornercorner with one HgAs2Br4 pentagonal pyramid, corners with two equivalent CuBr4 tetrahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Br4 octahedra, and edges with two CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–91°. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.30 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, a cornercorner with one CuBr4 tetrahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Br4 octahedra, an edgeedge with one HgAs2Br4 pentagonal pyramid, and edges with two equivalent CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–91°. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.56 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, corners with two equivalent HgAs2Br4 pentagonal pyramids, corners with two equivalent CuBr4 tetrahedra, corners with two equivalent AsHg3As tetrahedra, edges with two equivalent HgAs2Br4 octahedra, and edges with two equivalent CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–90°. Both Hg–As bond lengths are 2.59 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, corners with two equivalent AsHg3As tetrahedra, corners with four CuBr4 tetrahedra, edges with two equivalent HgAs2Br4 octahedra, and edges with two equivalent HgAs2Br4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–90°. Both Hg–As bond lengths are 2.56 Å. There are two shorter (3.34 Å) and two longer (3.47 Å) Hg–Br bond lengths. There are three 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 BrCu2Hg4 octahedra, corners with two HgAs2Br4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. The As–As bond length is 2.46 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one BrCu2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. The As–As bond length is 2.44 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one BrCu2Hg4 octahedra, corners with two HgAs2Br4 octahedra, a cornercorner with one HgAs2Br4 pentagonal pyramid, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–82°. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the fourth Br1- site, Br1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form BrCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to two Cu1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3F by Materials Project

(Hg)6F2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Hg framework. In the Hg framework, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn21Hg2 by Materials Project

Rb4Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.93–4.17 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.18–4.23 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.19–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.18–4.24 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with six SnRbSn4 trigonal bipyramids. There are two shorter (2.89 Å) and two longer (2.90 Å) Hg–Sn bond lengths. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with eight SnRbSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.87 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one Rb and four Sn atoms. There are three shorter (2.88 Å) and one longer (2.90 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with two SnRbSn4 trigonal bipyramids, and edges with three SnRbSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.88–2.96 Å. In the third Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two HgSn4 tetrahedra, corners with three SnRbSn4 trigonal bipyramids, and edges with two SnRbSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.93 Å. In the fourth Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two HgSn4 tetrahedra, corners with three SnRbSn4 trigonal bipyramids, and edges with two SnRbSn4 trigonal bipyramids. There are one shorter (2.87 Å) and two longer (2.89 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.98 Å. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to three Rb, one Hg, and three Sn atoms. In the ninth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.96 Å. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. The Sn–Sn bond length is 2.95 Å. In the twelfth Sn site, Sn is bonded in a 4-coordinate geometry to three Rb, one Hg, and three Sn atoms. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg3I8O by Materials Project

Cs2Hg3OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to one O and eight I atoms. The Cs–O bond length is 3.26 Å. There are a spread of Cs–I bond distances ranging from 4.05–4.38 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.93 Å. In the second Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.97 Å) Hg–I bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Cs atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent Cs and one Hg atom. In the second I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one Hg atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two equivalent Hg atoms. In the fourth I site, I is bonded to three equivalent Cs and one Hg atom to form a mixture of distorted corner and edge-sharing ICs3Hg trigonal pyramids. In the fifth I site, I is bonded in a 2-coordinate geometry to one Cs and two Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Cl3 by Materials Project

CuHg3As2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.18–2.86 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (3.02 Å) Cu–Cl bond lengths. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with three HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.13–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra and corners with two equivalent AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 37–91°. Both Hg–As bond lengths are 2.55 Å. There are two shorter (3.32 Å) and two longer (3.42 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are two shorter (2.81 Å) and two longer (3.49 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Cl1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.51 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.55 Å. There are one shorter (2.96 Å) and one longer (3.10 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 26–91°. Both Hg–As bond lengths are 2.57 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Hg–Cl bond lengths. There are three 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 HgAs2Cl4 octahedra, a cornercorner with one ClCu2Hg4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The As–As bond length is 2.45 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one ClCu2Hg4 octahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.43 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClCu2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Cu1+ and three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form ClCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Cl by Materials Project

(Hg)6Cl2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Hg framework. In the Hg framework, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. All Hg–Hg bond lengths are 3.27 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(Sn5Hg)2 by Materials Project

Na5(HgSn5)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to two equivalent Hg and eight Sn atoms. Both Na–Hg bond lengths are 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.62–3.71 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one Hg and seven Sn atoms. The Na–Hg bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.73 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to two equivalent Hg and six Sn atoms. There are one shorter (3.27 Å) and one longer (3.42 Å) Na–Hg bond lengths. There are a spread of Na–Sn bond distances ranging from 3.25–3.58 Å. Hg is bonded in a 8-coordinate geometry to four Na and four Sn atoms. There are a spread of Hg–Sn bond distances ranging from 2.91–3.13 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Hg, and three Sn atoms. There are two shorter (2.93 Å) and one longer (3.06 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Na, one Hg, and three Sn atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.14 Å. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to three Na, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Hg, and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn21Hg2 by Materials Project

(K)2K2Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of eight potassium molecules and one K2Hg2Sn21 framework. In the K2Hg2Sn21 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.91–3.96 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.17–4.22 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with six SnKSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.89 Å. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn4 tetrahedra and corners with eight SnKSn4 trigonal bipyramids. There are three shorter (2.86 Å) and one longer (2.87 Å) Hg–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one K and four Sn atoms. There are three shorter (2.88 Å) and one longer (2.90 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with six SnSn4 tetrahedra, corners with two SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.96 Å. In the third Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.93 Å. In the fourth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnK2Sn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.89 Å. In the fifth Sn site, Sn is bonded to four Sn atoms to form distorted SnSn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with three SnKSn4 trigonal bipyramids. There are one shorter (2.94 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. There are one shorter (2.93 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with two SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eighth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share corners with eight SnSn3Hg tetrahedra and corners with three SnKSn4 trigonal bipyramids. In the ninth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnK2Sn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. The Sn–Sn bond length is 2.95 Å. In the tenth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with four SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eleventh Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. The Sn–Sn bond length is 2.94 Å. In the twelfth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form SnSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with four SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg3 by Materials Project

Hg3Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 12-coordinate geometry to eight Hg and four equivalent Sn atoms. There are a spread of Hg–Hg bond distances ranging from 3.26–3.44 Å. There are a spread of Hg–Sn bond distances ranging from 3.28–3.42 Å. In the second Hg site, Hg is bonded in a 12-coordinate geometry to eight equivalent Hg and four equivalent Sn atoms. There are two shorter (3.28 Å) and two longer (3.41 Å) Hg–Sn bond lengths. Sn is bonded to twelve Hg atoms to form a mixture of face and corner-sharing SnHg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Adsorption and intracellular uptake of mercuric mercury and methylmercury by methanotrophs and methylating bacteria

The cell surface adsorption and intracellular uptake of mercuric mercury Hg(II) and methylmercury (MeHg) are important in determining the fate and transformation of Hg in the environment. However, current information is limited about their interactions with two important groups of microorganisms, i.e., methanotrophs and Hg(II)-methylating bacteria, in aquatic systems. This study investigated the adsorption and uptake dynamics of Hg(II) and MeHg by three strains of methanotrophs, Methylomonas sp. strain EFPC3, Methylosinus trichosporium OB3b, and Methylococcus capsulatus Bath, and two Hg(II)-methylating bacteria, Pseudodesulfovibrio mercurii ND132 and Geobacter sulfurreducens PCA. Distinctive behaviors of these microorganisms towards Hg(II) and MeHg adsorption and intracellular uptake were observed. The methanotrophs took up 55–80% of inorganic Hg(II) inside cells after 24 h incubation, lower than methylating bacteria (>90%). Approximately 80–95% of MeHg was rapidly taken up by all the tested methanotrophs within 24 h. In contrast, after the same time, G. sulfurreducens PCA adsorbed 70% but took up <20% of MeHg, while P. mercurii ND132 adsorbed <20% but took up negligible amounts of MeHg. These results suggest that microbial surface adsorption and intracellular uptake of Hg(II) and MeHg depend on the specific types of microbes and appear to be related to microbial physiology that requires further detailed investigation. Despite being incapable of methylating Hg(II), methanotrophs play important roles in immobilizing both Hg(II) and MeHg, potentially influencing their bioavailability and trophic transfer. Furthermore, methanotrophs are not only important sinks for methane but also for Hg(II) and MeHg and can influence the global cycling of C and Hg.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Mercury Reduction, Uptake, and Species Transformation by Freshwater Alga Chlorella vulgaris under Sunlit and Dark Conditions

As a major entry point of mercury (Hg) to aquatic food webs, algae play an important role in taking up and transforming Hg species in aquatic ecosystems. However, little is known how and to what extent Hg reduction, uptake, and species transformations are mediated by algal cells and their exudates, algal organic matter (AOM), under either sunlit or dark conditions. In this study, using Chlorella vulgaris (CV) as one of the most prevalent freshwater model algal species, we show that solar irradiation could enhance the reduction of mercuric Hg(II) to elemental Hg(0) by both CV cells and AOM. AOM reduced more Hg(II) than algal cells themselves due to cell surface adsorption and uptake of Hg(II) inside the cells under solar irradiation. Synchrotron radiation X-ray absorption near-edge spectroscopy (SR-XANES) analyses indicate that sunlight facilitated the transformation of Hg to less bioavailable species, such as β-HgS and Hg-phytochelatins, compared to Hg(Cysteine) 2 -like species formed in algal cells in the dark. These findings highlight important functional roles and potential mechanisms of algae in Hg reduction and immobilization under varying lighting conditions and how these processes may modulate Hg cycling and bioavailability in the aquatic environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Dominance of Particulate Mercury in Stream Transport and Rapid Watershed Recovery from Wildfires in Northern California, USA

Frequency and intensity of wildfires are expected to increase due to climate change, especially in areas with a long summer drought. Forests are a major sink for the global pollutant mercury (Hg), and fluvial transport of Hg from recently burned watersheds has not been widely investigated. Here, we examined two years of fluvial transport of Hg and its speciation (total Hg, methyl-Hg, particulate, and dissolved forms) under storm events and baseflow in two recently burned watersheds with different burned proportions and one nonburned reference watershed in the Coastal Ranges of northern California. We examined postfire storm-event transport of Hg and its methylated form (methyl-Hg), addressed the importance of the “initial runoff pulse” to postfire Hg fluvial transport and its predominant association with suspended solids, and elucidated potential sources of Hg exports from the burned landscapes using geochemical indicators, which suggested that ash materials were likely the significant sources of particulates in the first high-flow season postfire but not subsequently. The maximum total suspended solid and total Hg levels in the “first pulse” at the severely burned watershed were 442 and 46 times higher, respectively, than those at the reference watershed. Stream suspended solid and Hg levels declined substantially in the burned watersheds after just a few months of rainfall likely due to the rapid regrowth of vegetation commonly observed in postfire landscapes, implying that the wildfire effects on immediate Hg inputs from the burned landscape are at most transient in nature.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

National‐Scale Assessment of Total Gaseous Mercury Isotopes Across the United States

Abstract With the 2011 promulgation of the Mercury and Air Toxics Standards by the U.S. Environmental Protection Agency, and the successful negotiation by the United Nations Environment Program of the Minamata Convention, emissions of mercury (Hg) have declined in the United States. While the declines in atmospheric Hg concentrations in North America are encouraging, linking the declines to changing domestic and global source portfolios remains challenging. To address these research gaps, the U.S. Geological Survey initiated the first national‐scale effort to establish a baseline of total gaseous mercury stable isotope values at 31 sites distributed across the United States. Results indicated that unique Hg sources, such as Hg evasion from an elemental Hg contaminated site or free tropospheric intrusions in high altitude sites, were distinguishable from background atmospheric values. Minor gradients were observed across the nation, with regions of heavy industrial activity demonstrating lower δ 202 Hg, but no consistent changes in other isotopes such as Δ 199 Hg and Δ 200 Hg were observed. Furthermore, δ 202 Hg was impacted by foliar uptake and senescence but trends varied between forested regions in the northeastern and midwestern United States. These data demonstrate regional emission sources and other environmental variables can impact total gaseous Hg (TGM) isotope values, highlighting the need to characterize atmospheric Hg isotopes over larger geographical areas to evaluate changes related to national and international Hg regulations.

Tate, Michael T.↗
DOE OSTI2024

Horizontal gene transfer of the Mer operon is associated with large effects on the transcriptome and increased tolerance to mercury in nitrogen-fixing bacteria

Abstract Background Mercury (Hg) is highly toxic and has the potential to cause severe health problems for humans and foraging animals when transported into edible plant parts. Soil rhizobia that form symbiosis with legumes may possess mechanisms to prevent heavy metal translocation from roots to shoots in plants by exporting metals from nodules or compartmentalizing metal ions inside nodules. Horizontal gene transfer has potential to confer immediate de novo adaptations to stress. We used comparative genomics of high quality de novo assemblies to identify structural differences in the genomes of nitrogen-fixing rhizobia that were isolated from a mercury (Hg) mine site that show high variation in their tolerance to Hg. Results Our analyses identified multiple structurally conserved merA homologs in the genomes of Sinorhizobium medicae and Rhizobium leguminosarum but only the strains that possessed a Mer operon exhibited 10-fold increased tolerance to Hg. RNAseq analysis revealed nearly all genes in the Mer operon were significantly up-regulated in response to Hg stress in free-living conditions and in nodules. In both free-living and nodule environments, we found the Hg-tolerant strains with a Mer operon exhibited the fewest number of differentially expressed genes (DEGs) in the genome, indicating a rapid and efficient detoxification of Hg from the cells that reduced general stress responses to the Hg-treatment. Expression changes in S. medicae while in bacteroids showed that both rhizobia strain and host-plant tolerance affected the number of DEGs. Aside from Mer operon genes, nif genes which are involved in nitrogenase activity in S. medicae showed significant up-regulation in the most Hg-tolerant strain while inside the most Hg-accumulating host-plant. Transfer of a plasmid containing the Mer operon from the most tolerant strain to low-tolerant strains resulted in an immediate increase in Hg tolerance, indicating that the Mer operon is able to confer hyper tolerance to Hg. Conclusions Mer operons have not been previously reported in nitrogen-fixing rhizobia. This study demonstrates a pivotal role of the Mer operon in effective mercury detoxification and hypertolerance in nitrogen-fixing rhizobia. This finding has major implications not only for soil bioremediation, but also host plants growing in mercury contaminated soils.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on TaHg2F6 by Materials Project

TaHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ta–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Hg–F bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to four F1- atoms. There are two shorter (2.88 Å) and two longer (2.97 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two Hg+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. The F–Ta bond length is 1.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnHg3 by Materials Project

Hg3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Hg–Hg bond lengths are 3.21 Å. All Hg–Zn bond lengths are 3.21 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗