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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaHgPb by Materials Project

BaHgPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Hg and six equivalent Pb atoms. There are a spread of Ba–Hg bond distances ranging from 3.65–3.92 Å. There are a spread of Ba–Pb bond distances ranging from 3.66–3.98 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Ba, one Hg, and three equivalent Pb atoms. The Hg–Hg bond length is 2.99 Å. There are two shorter (3.14 Å) and one longer (3.36 Å) Hg–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Hg, and one Pb atom. The Pb–Pb bond length is 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2HgPb by Materials Project

Na2HgPb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to four equivalent Hg and four equivalent Pb atoms. There are two shorter (3.47 Å) and two longer (3.69 Å) Na–Hg bond lengths. There are a spread of Na–Pb bond distances ranging from 3.23–3.60 Å. Hg is bonded to eight equivalent Na, two equivalent Hg, and two equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing HgNa8Hg2Pb2 cuboctahedra. Both Hg–Hg bond lengths are 3.08 Å. Both Hg–Pb bond lengths are 3.05 Å. Pb is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Hg3Ge43 by Materials Project

Rb8Hg3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.51–3.63 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Hg and ten Ge atoms. Both Rb–Hg bond lengths are 3.93 Å. There are a spread of Rb–Ge bond distances ranging from 3.77–3.94 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Hg and ten Ge atoms. Both Rb–Hg bond lengths are 3.93 Å. There are a spread of Rb–Ge bond distances ranging from 3.76–3.94 Å. Hg is bonded to four Rb and four Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.64 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.63 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.54–2.61 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fifth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Rb and four Ge atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.57 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg4(PCl3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO5)2 by Materials Project

Hg3O2(ClO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four Hg3O2 clusters. 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 1.46 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 1.46 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 Hg3O2 cluster, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.13 Å. In the second Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 1.97 Å. O is bonded in a bent 120 degrees geometry to two Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfHg4(AsCl3)2 by Materials Project

HfHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.46–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and one Cl1- atom. There are one shorter (2.52 Å) and one longer (2.53 Å) Hg–As bond lengths. The Hg–Cl bond length is 3.40 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Hg–As bond lengths. There are one shorter (3.37 Å) and one longer (3.47 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.07 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As3- and four Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.52 Å. There are two 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. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Increasing temperature and flow management alter mercury dynamics in East Fork Poplar Creek

East Fork Poplar Creek (EFPC) is a mercury (Hg) contaminated creek in east Tennessee, USA. Stream restoration activities included the initiation of a flow management programme in 1996 in which water from a nearby lake was pumped to the head of the creek. We conducted regular water sampling for 2 years along the length of EFPC during active flow management and for 5 years after flow management stopped. Total Hg and total monomethylmercury (MMHg) concentration and flux decreased in the uppermost reaches of EFPC that were closest to the point of water addition. Most water quality parameters, including DOC concentration, remained unchanged after flow management termination. Nevertheless, SUVA 254 , a measure of dissolved organic matter (DOM) composition, increased and coincided with increased dissolved Hg (Hg D ) concentration and flux and decreased Hg solid-water partitioning coefficients throughout EFPC. Higher SUVA 254 and Hg D concentration have potential implications for bioavailability and MMHg production. Total and dissolved MMHg concentrations increased in lower reaches of EFPC after the end of flow management and these increases were most pronounced during spring and early summer when biota are more susceptible to exposure and uptake. A general warming trend in the creek after active flow management ended likely acted in concert with higher Hg D concentration to promote higher MMHg concentration. Total and dissolved MMHg concentrations were positively correlated with water temperature above a threshold value of 10°C. Concentration changes for Hg and MMHg could not be accounted for by changes in creek discharge that accompanied the cessation of flow management. In addition to the changing DOM composition in-stream, other watershed-scale factors likely contributed to the observed patterns, as these changes occurred over months rather than instantaneously after flow management stopped. Nevertheless, similar changes in MMHg have not been observed in a tributary to EFPC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Utilizing biochars to stabilize mercury in contaminated floodplain sediment: Implications on mercury remediation

Major weather events contribute to the mobility and remobilization of legacy mercury (Hg) contamination and sequestration within sediments. Remediation using biochar as a soil amendment is a useful technique to immobilize and decrease Hg toxicity. This study explored whether biochar application is effective at stabilizing labile mercury (LaHg) from floodplain sediment. Controlled mesocosms simulating contamination events and flooding conditions were conducted. Floodplain sediment, which experiences annual periodic flooding, was collected. Sediment was spiked with inorganic Hg, applied with different types of biochar, and experienced simulated flooding events. Four types of biochar, pure rice husk (RH), pure peanut hull (PH), sulfur-modified rice husk (SMRH), and sulfur-modified peanut hull (SMPH), were applied at 10 and 40 g/kg rates (i.e., RH 10, RH 40; PH 10, PH 40, SMRH 10, SMRH 40, SMPH 10, SMPH 40). Total Hg, methylmercury, and LaHg concentrations were analyzed by coupling with redox potential measurements. Results indicate that SMRH 10, PH 10, PH 40, SMPH 10, and SMPH 40 successfully remediate Hg by stabilizing and reducing LaHg species from floodplain sediment. However, a high Hg methylation potential was observed with unsulfated and sulfated peanut hulls (PH 10, PH 40, SMPH 10, and SMPH 40), as they tend to create a reducing microenvironment that favors sulfate reduction reactions. Additionally, sulfur-modified biochar tends to promote Hg methylation potential at high application rates (i.e., 40 g/kg). We thus recommend using SMRH at a relatively low application rate (SMRH 10) for the remediation of Hg from floodplain sediment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Mercury transformation processes in nature: Critical knowledge gaps and perspectives for moving forward

We report the transformation of mercury (Hg) in the environment plays a vital role in the cycling of Hg and its risk to the ecosystem and human health. Of particular importance are Hg oxidation/reduction and methylation/demethylation processes driven or mediated by the dynamics of light, microorganisms, and organic carbon, among others. Advances in understanding those Hg transformation processes determine our capacity of projecting and mitigating Hg risk. Here, we provide a critical analysis of major knowledge gaps in our understanding of Hg transformation in nature, with perspectives on approaches moving forward. Our analysis focuses on Hg transformation processes in the environment, as well as emerging methodology in exploring these processes. Future avenues for improving the understanding of Hg transformation processes to protect ecosystem and human health are also explored.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Feasibility of Metal Oxide Glasses and Polymer Membranes as Sorbents for Gaseous Oxidized Mercury

Mass spectrometry methods are currently under development by the atmospheric mercury (Hg) research community to elucidate the identity of atmospheric oxidized mercury (Hg II ) compounds. Due to high instrument detection limits, materials that can quantitatively preconcentrate atmospheric Hg II without facilitating compound-altering chemical reactions are needed to support these methods. Cation exchange membranes (CEM) and nylon membranes are currently used to preconcentrate ambient Hg II for concentration measurements and Hg II compound estimation, respectively. However, CEM and nylon membranes are poor candidates for observations by mass spectrometry methods due to release of interfering compounds upon heating; glasses do not have this problem. Here, three metal oxide glasses were explored as potential alternatives for Hg II preconcentration for future use with mass spectrometry methods: calcium phosphate (CaP), iron phosphate (FeP), and calcium aluminate (CaAl). The glasses demonstrated quantitative selective capture of HgBr 2 without capture of Hg 0 . Under ambient conditions, the CaP, FeP, and CaAl sorbed 36.4 ± 12.6% of the total HgII as the CEM. However, when Hg concentrations were normalized to surface area, CaP, FeP, and CaAl sorbed more HgBr 2 in the laboratory and ambient HgII compared to CEM. The CEM and CaP retained similar concentrations of HgBr 2 when preloaded samples were deployed in the field. Additionally, a permeation tube-based calibrator was used to load sorbents with HgBr 2 for investigation of HgII retention on CEM and thermal desorption profile changes on nylon membranes during active sampling. Nylon membranes were purchased from three vendors and used to compare HgBr 2 retention; a different HgBr 2 thermal desorption profile was achieved for each vendor’s nylon membrane.

Amides↗
DOE OSTI2023

Evidence for Lignin–Carbohydrate Complexes from Studies of Transgenic Switchgrass and a Model Lignin–Pectin Composite

Lignin–carbohydrate complexes (LCCs) form through interactions of lignin with plant cell wall polysaccharides and are thought to be a significant source of biomass recalcitrance. In this work, we investigated LCCs formed between lignin and pectin homogalacturonan (HG). The structural changes in HG deficient transgenic switchgrass (GAUT4-knockdown, GAUT4-KD) after hot water pretreatment were compared to wild-type plants using small-angle neutron scattering (SANS), which showed that there were ~2.2-fold more lignin aggregates in GAUT4-KD biomass compared to the wild type. This demonstrated that decreased pectin resulted in more lignin redistribution and suggested that interactions between lignin and HG restrict lignin mobility in plant cell walls. To better understand the types of interactions between lignin and pectin, a model composite was prepared by polymerizing either protiated or partially deuterated coniferyl alcohol to form a dehydrogenation polymer (DHP) in the presence of HG. Small-angle X-ray scattering (SAXS) showed that the DHP and HG form a highly interconnected network structure that is not observed in a physical mixture of the individual polymers. Contrast matching SANS revealed the structure of DHP and HG in the composite and showed that the HG forms a swollen interconnected polymer network (power-law exponent, P = 1.5) interspersed with DHP particles (radius of gyration, Rg, 264 Å) that are composed of solvent-accessible DHP polymers (P = 2.3). Fourier transform infrared spectroscopy showed a unique ester absorption band in the DHP/HG composites. Solid-state nuclear magnetic resonance (NMR) analysis also supports interactions between DHP and HG. Overall, this study provides new insights into the relationship between primary and secondary cell wall polymers during cell wall synthesis and how LCCs formed between pectin and lignin could represent a previously unrecognized source of biomass recalcitrance. This knowledge may help develop new approaches to modulate cell wall properties to improve biofuel and bioproduct production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Uptake, Efflux, and Sequestration of Mercury in the Asian Clam, Corbicula fluminea , at Environmentally Relevant Concentrations, and the Implications for Mercury Remediation

(1) Mercury (Hg) is a persistent, ubiquitous contaminant that readily biomagnifies into higher trophic level species in aquatic environments across the globe. It is crucial to understand the movement of environmentally relevant concentrations of Hg in impacted freshwater streams to minimize risks to ecological and human health. (2) The bioconcentration kinetics of aqueous Hg exposure (20, 100, and 200 ng/L) in the invasive Asian Clam, Corbicula fluminea, were measured. A toxicokinetic model, the first parameterized for Hg accumulation in freshwater clams, was developed to estimate uptake and efflux parameters and compared to previous parameter values estimated for other mollusk species. (3) Results demonstrated that even at low Hg concentrations, Corbicula record signals of contamination through bioconcentration, and both direct measurement and toxicokinetic models demonstrate large Hg bioconcentration factors (as high as 1.34 × 10 5 mL/g dry tissue), similar to partitioning coefficients seen in engineered Hg sorbents. (4) Our study found that Corbicula accumulated Hg at aqueous concentrations relevant to impacted streams, but well below regulatory drinking water limits, demonstrating their utility as a sensitive sentinel species and potential bioremediator.

bioaccumulation↗
DOE OSTI2020

Materials Data on Hg5Au6 by Materials Project

Au6Hg5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Au1- is bonded in a 5-coordinate geometry to five equivalent Au1- and five Hg+1.20+ atoms. There are a spread of Au–Au bond distances ranging from 2.88–2.98 Å. There are a spread of Au–Hg bond distances ranging from 2.89–3.03 Å. There are two inequivalent Hg+1.20+ sites. In the first Hg+1.20+ site, Hg+1.20+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. In the second Hg+1.20+ site, Hg+1.20+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHgPd by Materials Project

SmPdHg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Hg atoms. There are four shorter (3.08 Å) and one longer (3.12 Å) Sm–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Sm–Hg bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Hg atoms. All Pd–Hg bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Hg atoms. All Pd–Hg bond lengths are 2.90 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiHg6P4Cl7 by Materials Project

TiHg6P4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share edges with twelve equivalent HgP2Cl5 pentagonal bipyramids. All Ti–Cl bond lengths are 2.41 Å. Hg+1.50+ is bonded to two P1- and five Cl1- atoms to form distorted HgP2Cl5 pentagonal bipyramids that share corners with eleven equivalent HgP2Cl5 pentagonal bipyramids, corners with two PHg3P tetrahedra, edges with two equivalent TiCl6 octahedra, edges with two equivalent HgP2Cl5 pentagonal bipyramids, and faces with two equivalent HgP2Cl5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.15–3.38 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.50+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl5 pentagonal bipyramids and corners with three equivalent PHg3P tetrahedra. The P–P bond length is 2.24 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.50+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl5 pentagonal bipyramids and corners with three equivalent PHg3P tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti2+ and four equivalent Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrNi2Hg by Materials Project

CrNi2Hg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to ten Ni and four equivalent Hg atoms. There are four shorter (2.65 Å) and six longer (3.06 Å) Cr–Ni bond lengths. All Cr–Hg bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Cr, four equivalent Ni, and four equivalent Hg atoms. All Ni–Ni bond lengths are 2.65 Å. All Ni–Hg bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Cr, four equivalent Ni, and six equivalent Hg atoms. All Ni–Hg bond lengths are 3.06 Å. Hg is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReHg2O5 by Materials Project

ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.09–2.83 Å. In the fifth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHg3 by Materials Project

CeHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded to twelve Hg atoms to form a mixture of face and corner-sharing CeHg12 cuboctahedra. There are a spread of Ce–Hg bond distances ranging from 3.23–3.44 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Ce atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗