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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg3ClO by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9Bi2(AsBr3)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg7(P4Br3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg7(P4I3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3AsO5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2022

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

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

36 MATERIALS SCIENCE↗
DOE OSTI2022

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

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

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Mn4Hg3Au by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO6 by Materials Project

(HgO)2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ClO4 clusters and two HgO ribbons oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each HgO ribbon, there are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Hg–O bond lengths. In the second Hg site, Hg is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Hg–O bond lengths. In the third Hg site, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.01 Å) and one longer (2.07 Å) Hg–O bond lengths. In the fourth Hg site, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.02 Å) and one longer (2.08 Å) Hg–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Hg atom. In the second O site, O is bonded in a distorted single-bond geometry to one Hg atom. In the third O site, O is bonded in a trigonal planar geometry to three Hg atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO)4 by Materials Project

Hg5(OCl)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg5(OCl)4 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two O and three Cl atoms. There are one shorter (2.12 Å) and one longer (2.17 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.80–3.02 Å. In the second Hg site, Hg is bonded in a linear geometry to two O and one Cl atom. There are one shorter (2.04 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.07 Å. In the third Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three Hg atoms. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Hg and one Cl atom. The Cl–Cl bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3BI2(OF2)2 by Materials Project

Hg3(OI)2BF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four BF4 clusters and two Hg3(OI)2 sheets oriented in the (0, 1, 0) direction. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.38–1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom. In each Hg3(OI)2 sheet, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.03 Å) and one longer (2.06 Å) Hg–O bond lengths. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two O and two I atoms. There are one shorter (2.15 Å) and one longer (2.30 Å) Hg–O bond lengths. There are one shorter (2.67 Å) and one longer (3.17 Å) Hg–I bond lengths. In the third Hg site, Hg is bonded in a 3-coordinate geometry to two O and one I atom. There are one shorter (2.18 Å) and one longer (2.37 Å) Hg–O bond lengths. The Hg–I bond length is 2.66 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Hg atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Hg atoms. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Hg atom. In the second I site, I is bonded in a distorted L-shaped geometry to two Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multiple Arabidopsis galacturonosyltransferases synthesize polymeric homogalacturonan by oligosaccharide acceptor‐dependent or de novo synthesis

SUMMARY Homogalacturonan (HG), the most abundant pectic glycan, functions as a cell wall structural and signaling molecule essential for plant growth, development and response to pathogens. HG exists as a component of pectic homoglycans, heteroglycans and glycoconjugates. HG is synthesized by members of the GALACTURONOSYLTRANSFERASE (GAUT) family. UDP‐GalA‐dependent homogalacturonan:galacturonosyltransferase (HG:GalAT) activity has previously been demonstrated for GAUTs 1, 4 and 11, as well as the GAUT1:GAUT7 complex. Here, we show that GAUTs 10, 13 and 14 are also HG:GalATs and that GAUTs 1, 10, 11, 13, 14 and 1:7 synthesize polymeric HG in vitro . Comparison of the in vitro HG:GalAT specific activities of the heterologously‐expressed proteins demonstrates GAUTs 10 and 11 with the lowest, GAUT1 and GAUT13 with moderate, and GAUT14 and the GAUT1:GAUT7 complex with the highest HG:GalAT activity. GAUT13 and GAUT14 are also shown to de novo synthesize (initiate) HG synthesis in the absence of exogenous HG acceptors, an activity previously demonstrated for GAUT1:GAUT7. The rate of de novo HG synthesis by GAUT13 and GAUT14 is similar to their acceptor dependent HG synthesis, in contrast to GAUT1:GAUT7 for which de novo synthesis occurred at much lower rates than acceptor‐dependent synthesis. The results suggest a unique role for de novo HG synthesis by GAUTs 13 and 14. The reducing end of GAUT13‐ de novo‐ synthesized HG has covalently attached UDP, indicating that UDP‐GalA serves as both a donor and acceptor substrate during de novo HG synthesis. The functional significance of unique GAUT HG:GalAT catalytic properties in the synthesis of different pectin glycan or glycoconjugate structures is discussed.

Engle, Kristen A.↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.56 Å) Hg–O bond lengths. There are one shorter (2.61 Å) and one longer (3.31 Å) Hg–Cl bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.32 Å. Both Hg–Cl bond lengths are 2.89 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. There are two shorter (3.25 Å) and two longer (3.40 Å) Hg–Cl bond lengths. O2- is bonded to four Hg+1.50+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Hg3 by Materials Project

Na8Hg3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are a spread of Na–Hg bond distances ranging from 3.17–3.44 Å. In the second Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are one shorter (3.23 Å) and three longer (3.39 Å) Na–Hg bond lengths. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four Hg atoms. There are one shorter (3.25 Å) and three longer (3.34 Å) Na–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight Na atoms. In the third Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg6(P2Cl3)2 by Materials Project

Hg6Sn(P2Cl3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.85–3.33 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.93–3.35 Å. Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.64 Å) and three longer (3.20 Å) Sn–Cl bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.20 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the third P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Hg by Materials Project

Mg3Hg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.83–3.12 Å. In the second Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.90–3.09 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 3.06 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.83 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted q6 geometry to ten Mg atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg6P4PbCl6 by Materials Project

Hg6PbP4Cl6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, edges with two equivalent PbCl6 octahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 8–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.95–3.27 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, edges with two equivalent PbCl6 octahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 8–85°. Both Hg–P bond lengths are 2.49 Å. There are a spread of Hg–Cl bond distances ranging from 2.91–3.24 Å. Pb2+ is bonded to six Cl1- atoms to form PbCl6 octahedra that share edges with twelve HgP2Cl4 octahedra. There are three shorter (2.79 Å) and three longer (3.10 Å) Pb–Cl bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra, corners with six ClHg4Pb square pyramids, corners with three equivalent PHg3P tetrahedra, and edges with three equivalent ClHg4Pb square pyramids. The corner-sharing octahedral tilt angles are 68°. The P–P bond length is 2.20 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra, corners with six ClHg4Pb square pyramids, corners with three equivalent PHg3P tetrahedra, and edges with three equivalent ClHg4Pb square pyramids. The corner-sharing octahedral tilt angles are 69°. In the third P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra, corners with six ClHg4Pb square pyramids, corners with three equivalent PHg3P tetrahedra, and edges with three equivalent ClHg4Pb square pyramids. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.21 Å. In the fourth P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra, corners with six ClHg4Pb square pyramids, corners with three equivalent PHg3P tetrahedra, and edges with three equivalent ClHg4Pb square pyramids. The corner-sharing octahedral tilt angles are 69°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Hg+1.33+ and one Pb2+ atom to form distorted ClHg4Pb square pyramids that share corners with nine ClHg4Pb square pyramids, corners with four PHg3P tetrahedra, edges with four ClHg4Pb square pyramids, and edges with two PHg3P tetrahedra. In the second Cl1- site, Cl1- is bonded to four Hg+1.33+ and one Pb2+ atom to form distorted ClHg4Pb square pyramids that share corners with nine ClHg4Pb square pyramids, corners with four PHg3P tetrahedra, edges with four ClHg4Pb square pyramids, and edges with two PHg3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg15(As2Cl3)4 by Materials Project

Hg(Hg7(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg7(As2Cl3)2 framework. In the Hg7(As2Cl3)2 framework, there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. All Hg–Cl bond lengths are 2.76 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the seventh Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the eighth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.51 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and an edgeedge with one ClHg5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with two ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with three ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with five ClHg5 square pyramids, corners with four AsHg3As tetrahedra, and edges with two AsHg3As tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the fifth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗