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DOE OSTI2020

Materials Data on Hg11I2BrClO4 by Materials Project

Hg11O4I2BrCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Hg+1.09+ sites. In the first Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Br1- atom. There are one shorter (2.22 Å) and one longer (2.77 Å) Hg–O bond lengths. There are one shorter (3.55 Å) and one longer (3.79 Å) Hg–I bond lengths. The Hg–Br bond length is 3.48 Å. In the second Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.57 Å) and one longer (3.78 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.44 Å. In the third Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Br1- atom. The Hg–O bond length is 2.19 Å. The Hg–I bond length is 3.33 Å. The Hg–Br bond length is 3.07 Å. In the fourth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–I bond length is 3.37 Å. The Hg–Cl bond length is 2.98 Å. In the fifth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, one Br1-, and one Cl1- atom. There are one shorter (2.23 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.68 Å. The Hg–Cl bond length is 3.21 Å. In the sixth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.23 Å) and one longer (2.62 Å) Hg–O bond lengths. The Hg–Br bond length is 3.30 Å. In the seventh Hg+1.09+ site, Hg+1.09+ is bonded in a linear geometry to two O2-, two I1-, and one Br1- atom. Both Hg–O bond lengths are 2.08 Å. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–I bond lengths. The Hg–Br bond length is 3.66 Å. In the eighth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Br bond length is 3.61 Å. The Hg–Cl bond length is 3.09 Å. In the ninth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The Hg–O bond length is 2.20 Å. The Hg–Br bond length is 3.14 Å. In the tenth Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Cl1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.59 Å. The Hg–Cl bond length is 3.41 Å. In the eleventh Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Br1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.57 Å. The Hg–Br bond length is 3.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.09+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.09+ and one Br1- atom to form distorted edge-sharing OHg4Br tetrahedra. The O–Br bond length is 3.36 Å. In the third O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.56 Å. In the fourth O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.57 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to seven Hg+1.09+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to seven Hg+1.09+ and one O2- atom. Br1- is bonded in a 2-coordinate geometry to eight Hg+1.09+ and one O2- atom. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.09+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9P5I6 by Materials Project

Hg9P5I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Hg+1.44+ sites. In the first Hg+1.44+ site, Hg+1.44+ is bonded in a 6-coordinate geometry to two P+1.40- and four I1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.48–3.65 Å. In the second Hg+1.44+ site, Hg+1.44+ is bonded in a 6-coordinate geometry to two P+1.40- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.52–3.84 Å. In the third Hg+1.44+ site, Hg+1.44+ is bonded in a 1-coordinate geometry to one Hg+1.44+, one P+1.40-, and three I1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–P bond length is 2.51 Å. There are a spread of Hg–I bond distances ranging from 3.68–3.86 Å. In the fourth Hg+1.44+ site, Hg+1.44+ is bonded to two P+1.40- and three I1- atoms to form distorted HgP2I3 trigonal bipyramids that share a cornercorner with one HgP2I4 octahedra, corners with two PHg3P tetrahedra, and corners with two equivalent HgPI4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. Both Hg–P bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.17–3.60 Å. In the fifth Hg+1.44+ site, Hg+1.44+ is bonded in a 3-coordinate geometry to two P+1.40- and three I1- atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.28–3.83 Å. In the sixth Hg+1.44+ site, Hg+1.44+ is bonded to one P+1.40- and four I1- atoms to form distorted HgPI4 trigonal bipyramids that share a cornercorner with one HgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, corners with two equivalent HgP2I3 trigonal bipyramids, and an edgeedge with one HgP2I4 octahedra. The corner-sharing octahedral tilt angles are 64°. The Hg–P bond length is 2.50 Å. There are a spread of Hg–I bond distances ranging from 2.75–3.65 Å. In the seventh Hg+1.44+ site, Hg+1.44+ is bonded in a rectangular see-saw-like geometry to two P+1.40- and two I1- atoms. Both Hg–P bond lengths are 2.49 Å. There are one shorter (3.08 Å) and one longer (3.15 Å) Hg–I bond lengths. In the eighth Hg+1.44+ site, Hg+1.44+ is bonded in a 5-coordinate geometry to two P+1.40- and three I1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.03–3.51 Å. In the ninth Hg+1.44+ site, Hg+1.44+ is bonded to two equivalent P+1.40- and four I1- atoms to form distorted HgP2I4 octahedra that share corners with two equivalent PHg3P tetrahedra, corners with two equivalent HgP2I3 trigonal bipyramids, and edges with two equivalent HgPI4 trigonal bipyramids. Both Hg–P bond lengths are 2.52 Å. There are two shorter (3.43 Å) and two longer (3.48 Å) Hg–I bond lengths. In the tenth Hg+1.44+ site, Hg+1.44+ is bonded to two equivalent P+1.40- and four I1- atoms to form distorted corner-sharing HgP2I4 octahedra. Both Hg–P bond lengths are 2.45 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Hg–I bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to four Hg+1.44+ atoms to form corner-sharing PHg4 tetrahedra. In the second P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share corners with three PHg4 tetrahedra and a cornercorner with one HgP2I3 trigonal bipyramid. The P–P bond length is 2.19 Å. In the third P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share corners with two PHg3P tetrahedra and a cornercorner with one HgP2I3 trigonal bipyramid. The P–P bond length is 2.19 Å. In the fourth P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2I4 octahedra, corners with three PHg4 tetrahedra, and a cornercorner with one HgPI4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the fifth P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form corner-sharing PHg3P tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Hg+1.44+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg+1.44+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Hg+1.44+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Hg+1.44+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to five Hg+1.44+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to five Hg+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHg11 by Materials Project

BaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twenty Hg atoms to form distorted BaHg20 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and faces with eight equivalent BaHg20 cuboctahedra. There are a spread of Ba–Hg bond distances ranging from 3.82–4.15 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and five longer (3.36 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent BaHg20 cuboctahedra. All Hg–Hg bond lengths are 3.36 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.10 Å) and three longer (3.16 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Ba and eight Hg atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. Both Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg11 by Materials Project

KHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form KHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent KHg12 cuboctahedra. All K–Hg bond lengths are 3.93 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.17 Å) and three longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to twelve Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent KHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent K and eight Hg atoms. There are two shorter (3.22 Å) and four longer (3.31 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. All Hg–Hg bond lengths are 3.41 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. There are four shorter (3.31 Å) and three longer (3.41 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Hg31 by Materials Project

Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the third Hg site, Hg is bonded in a 3-coordinate geometry to three Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.38 Å. In the fourth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. There are three shorter (2.97 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the seventh Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two equivalent Br1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (3.14 Å) and one longer (3.50 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.65 Å) Hg–O bond lengths. The Hg–Br bond length is 3.24 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Hg–O bond length is 2.27 Å. There are a spread of Hg–Br bond distances ranging from 3.16–3.35 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two Br1- atoms. The Hg–O bond length is 2.19 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) Hg–O bond lengths. There are a spread of Hg–Br bond distances ranging from 3.44–3.54 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.60 Å. There are one shorter (3.33 Å) and one longer (3.36 Å) Hg–Br bond lengths. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a linear geometry to two O2- and four Br1- atoms. Both Hg–O bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.31–3.66 Å. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.63 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Hg2OCl ribbon oriented in the (1, 2, 1) direction. there are eight inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.56 Å. The Hg–Cl bond length is 2.48 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.54 Å. The Hg–Cl bond length is 2.47 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.55 Å. The Hg–Cl bond length is 2.48 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Hg+1.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgHgBrHg4O3BrHg2OBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four mercury molecules; four Hg2OBr clusters; two HgBr ribbons oriented in the (0, 1, 0) direction; and two Hg4O3Br sheets oriented in the (0, 0, 1) direction. In each Hg2OBr cluster, there are two inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to one Br1- atom. The Hg–Br bond length is 3.10 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.29 Å. O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.79 Å. Br1- is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one O2- atom. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.55 Å) and one longer (3.14 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg4O3Br sheet, there are four inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and three equivalent Br1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.27 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and one Br1- atom. Both Hg–O bond lengths are 2.47 Å. The Hg–Br bond length is 3.02 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.90 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded to three O2- and one Br1- atom to form distorted corner-sharing HgBrO3 trigonal pyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.34 Å. The Hg–Br bond length is 2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg+1.38+ and one O2- atom. The O–O bond length is 1.40 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHg11 by Materials Project

CaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve Hg atoms to form CaHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent CaHg12 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.77 Å) Ca–Hg bond lengths. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent CaHg12 cuboctahedra. All Hg–Hg bond lengths are 3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.05 Å) and three longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Ca and eight Hg atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to one Ca and nine Hg atoms. All Hg–Hg bond lengths are 3.35 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to one Ca and nine Hg atoms. All Hg–Hg bond lengths are 3.35 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ca and nine Hg atoms. The Hg–Ca bond length is 3.72 Å. There are four shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale (Final Report)

This project titled “Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale” represents a collaborative effort between the University of Michigan (Jason Demers, PI) and Oak Ridge National Laboratory (Scott Brooks, co-I). Much has been learned about mercury (Hg) cycling in stream ecosystems, and East Fork Poplar Creek (EFPC) in particular, through decades of previous research. Nevertheless, some of the most fundamental questions regarding the sources of bioavailable Hg and its transformation to toxic methylmercury (MeHg) have remained unanswered. These fundamental questions include: (1) what are the sources and biogeochemical processes that lead to the input of dissolved Hg to stream water across critical subsurface interfaces within stream ecosystems, and EFPC in particular? and (2) what are the sources and biogeochemical processes that control the production and fate of bioaccumulative MeHg within stream ecosystems, and in EFPC in particular? To address these fundamental questions, our project aimed to couple laboratory experiments and field observations, both utilizing natural abundance Hg stable isotope techniques, to identify the processes responsible for generating mobile, bioavailable dissolved Hg from recalcitrant legacy sources within critical subsurface zones (e.g., streambed hyporheic zone, riparian floodplain subsurface). We used the isotopic signature of this bioavailable dissolved Hg to track its mobilization across these critical interfaces in order to link diffuse subsurface sources of dissolved Hg with increases in surface water dissolved Hg flux measured at the watershed scale. Additionally, our research aimed to determine the isotopic composition of MeHg within these same critical subsurface zones. We directly assessed the isotopic composition of MeHg within biota in order to gain insight into which subsurface sources of inorganic Hg and toxic MeHg are available for bioaccumulation within the EFPC ecosystem. Net fluxes of dissolved Hg along the flow path of EFPC were shown to vary spatially and temporally. In the Upper EFPC, within the Y12 boundary, stream water flux of dissolved Hg consistently decreased between the outfall and the downstream boundary of Y12 (57% ± 29%, 1SD). Within the Upper EFPC, an assessment of Hg isotopic composition suggested that losses were strongly reaction-driven, although isotopic diagnostics did not conform to any known processes. Downstream of Y12, in the upper reach of the Lower EFPC, dissolved Hg fluxes tended to increase during the dormant season (net gain of 11-120%), and decrease during the growing season (net loss of 23% +/- 18%, 1SD). In the downstream-most reach of Lower EFPC, dissolved Hg fluxes increased by 12-108% in 9 out of 10 monthly assessments. Overall, diffuse fluxes from the non-Y12 watershed accounted for 34% (+/- 17%, 1SD) of all dissolved Hg exported during base flow. Within Lower EFPC, an assessment of Hg isotopic composition was consistent with the contribution of diffuse Hg inputs from high-concentration hotspots within riparian floodplains and streambed hyporheic pore water. To investigate remobilization of recalcitrant Hg from legacy sediment sources, we developed procedures that coupled isotopic analysis with sequential extractions of streambed sediment. We found that the proportion of weakly-bound Hg within EFPC streambed sediment was relatively small, but could still account for a large proportion of the annual flux of dissolved Hg from EFPC. These sequential extractions also showed that this weakly-bound Hg fraction could be replenished from the much larger fraction of recalcitrant Hg in sediment. The isotopic composition of these weakly-bound and remobilized recalcitrant Hg fractions within the sediment was consistent with high-concentration dissolved Hg hotspots within hyporheic pore water. Thus, this research provided novel evidence that legacy mercury sources within streambed sediment could provide an ongoing contribution of dissolved Hg to surface waters. Finally, we developed new methods for the direct determination of the MeHg isotopic composition of organisms, which allowed a more direct evaluation of inorganic Hg and MeHg sources accumulating in the food web. We found that fish and aquatic invertebrates in both EFPC and a regional background site obtained inorganic Hg and MeHg from multiple isotopically distinct sources, including sediment, suspended particulates, and periphyton. Photodemethylation was found to be an important reaction influencing MeHg dynamics at both sites. However, the balance of microbial methylation and demethylation processes differed between the two streams, with fractionation resulting from methylation and demethylation processes being relatively in balance within the regional background site, whereas microbial methylation appeared to be dominant over microbial demethylation within the EFPC ecosystem. Broadly, the application of Hg isotopic analysis in this study led to numerous novel insights regarding the biogeochemical cycling of Hg in stream ecosystems. This research project promoted the development of two new approaches, including the coupling of sequential extractions with Hg isotopic analysis to assess remobilization of recalcitrant Hg within sediments, and a new method for the isotopic analysis of MeHg isolated from environmental samples. Both of these efforts represent advances in capacity for the field of mercury isotopic analysis and environmental assessment. Overall, this study demonstrates that the application of Hg stable isotope techniques continues to provide new insights into the biogeochemical cycling of Hg in complex aquatic environments, both within the EFPC and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on K5Hg7 by Materials Project

K5Hg7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.56–3.85 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.70–3.78 Å. In the third K site, K is bonded in a 2-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.56–3.93 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to twelve Hg atoms. There are a spread of K–Hg bond distances ranging from 3.70–4.06 Å. In the fifth K site, K is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of K–Hg bond distances ranging from 3.58–3.81 Å. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to seven K and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.19 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight K and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.33 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to six K and three Hg atoms. There are one shorter (3.12 Å) and one longer (3.23 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to six K and four Hg atoms. The Hg–Hg bond length is 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg27 by Materials Project

(Cs3Hg40)2Hg crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two mercury molecules and one Cs3Hg40 framework. In the Cs3Hg40 framework, Cs is bonded in a 4-coordinate geometry to twenty Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.37 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.42 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.30–3.39 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to one Cs and eight Hg atoms. Both Hg–Hg bond lengths are 3.42 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Cs and seven Hg atoms. There are one shorter (3.18 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHg6 by Materials Project

BaHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.63–3.96 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Ba and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–2.99 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.14 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.26 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.02 Å. In the fifth Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.05 Å. In the sixth Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Hg11N3)2 by Materials Project

Mg(Hg11N3)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent N atoms. All Mg–N bond lengths are 2.25 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.79 Å. The Hg–N bond length is 2.22 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.94 Å. The Hg–N bond length is 2.23 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 3.11 Å. The Hg–N bond length is 2.48 Å. In the fourth Hg site, Hg is bonded to six Hg atoms to form HgHg6 octahedra that share a cornercorner with one NHg5 square pyramid. The Hg–Hg bond length is 2.90 Å. In the fifth Hg site, Hg is bonded to four equivalent Hg atoms to form distorted HgHg4 tetrahedra that share corners with four equivalent NHg5 square pyramids. There are two inequivalent N sites. In the first N site, N is bonded to five Hg atoms to form distorted NHg5 square pyramids that share a cornercorner with one HgHg6 octahedra and corners with four equivalent HgHg4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a distorted T-shaped geometry to one Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg6 by Materials Project

KHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.71–4.10 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent K and three Hg atoms. There are two shorter (3.10 Å) and one longer (3.19 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.30 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.28 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent K and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7Cl2O3 by Materials Project

Hg7O3Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Hg+1.14+ sites. In the first Hg+1.14+ site, Hg+1.14+ is bonded in a 1-coordinate geometry to one Hg+1.14+, two equivalent O2-, and two Cl1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.18 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.28 Å) and one longer (3.53 Å) Hg–Cl bond lengths. In the second Hg+1.14+ site, Hg+1.14+ is bonded in a distorted L-shaped geometry to one Hg+1.14+, two O2-, and one Cl1- atom. There are one shorter (2.28 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.29 Å. In the third Hg+1.14+ site, Hg+1.14+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. In the fourth Hg+1.14+ site, Hg+1.14+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.38 Å. The Hg–Cl bond length is 2.52 Å. In the fifth Hg+1.14+ site, Hg+1.14+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. Both Hg–Cl bond lengths are 3.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Hg+1.14+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg+1.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg+1.14+ atoms.

36 MATERIALS SCIENCE↗