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DOE OSTI2020

Materials Data on Na5(Sn5Hg)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 OSTI2020

Materials Data on Hg3HN2O7 by Materials Project

Hg3N2HO7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Hg3N2HO7 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.18 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and five O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.33–2.95 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a distorted single-bond geometry to one Hg+1.67+ and one O2- atom. The Hg–O bond length is 2.22 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.67+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Hg+1.67+ and one N4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimizing CO 2 -Loaded Aqueous Amine Solutions for Higher Electrocatalytic CO 2 Reduction Activity

The activity of aqueous-based carbon dioxide reduction (CO 2 R) reactions is often limited by the solubility of CO 2 . The addition of amines can increase the total dissolved carbon in water through the formation of bicarbonate and carbamate species, which has been used to a great effect to capture CO 2 from dilute streams. Here, in this study, we explore the effect of 12 primary and secondary amines of varying Brønsted basicity, steric profile, and hydrogen-bonding capabilities on the aqueous CO 2 R to CO activity of a molecular Ni(cyclam)Cl 2 catalyst with a Hg electrode. Addition of some of the amines results in greater activity and selectivity for CO production compared to equivalent aqueous solutions without added amines. Under optimal conditions (0.4 M 3-amino-propionitrile), there is an over sevenfold increase in partial current density and greater selectivity for CO compared to equivalent conditions with no amine. Interestingly, the increase in activity did not correlate to any single property across the 12 amines. To elucidate the effect of the amine additives on catalysis, we used vapor–liquid equilibrium modeling (VLE), 13 C NMR spectroscopy, and computational analysis to determine the carbon speciation of the solutions. These results indicate that for amines without ethylalcohol functionalities, CO 2 R activity correlates with carbamate concentration, which is in turn governed by amine basicity and steric effects. However, this correlation does not persist for amines with ethylalcohol functionalities, which can form more stable carbamates through intramolecular-hydrogen bonding. These studies demonstrate that amine additives can enhance aqueous CO 2 R activity and selectivity and describe amine properties that lead to these higher performance metrics.

Amines↗
DOE OSTI2020

Materials Data on Zn2Hg2H3(SO5)2 by Materials Project

(HgZnSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one HgZnSO5 framework. In the HgZnSO5 framework, there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.21 Å. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one S5+ atom. In the second O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S5+ atom. In the fourth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg+1.50+ and one S5+ atom.

36 MATERIALS SCIENCE↗
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 Cr2Hg2O9 by Materials Project

Cr2Hg2O9 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cr2Hg2O9 sheets oriented in the (0, 0, 1) direction. Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.74 Å) Cr–O bond length. Hg is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.09 Å) and one longer (2.54 Å) Hg–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Hg atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Hg atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparing Trace Element Bioaccumulation and Depuration in Snails and Mayfly Nymphs at a Coal Ash–Contaminated Site

In this work, we examined the bioaccumulation of essential (Cu, Fe, Se, and Zn) and nonessential (As and Hg) trace elements in 2 aquatic invertebrate species (adult snails and mayfly nymphs) with different feeding habits at the site of a coal ash spill. Differences in food web pathway, exposure concentrations, and biological processing affected bioaccumulation patterns in these species. Mayflies had higher body burdens, but snails had higher retention of most elements studied.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2026

Hg Accumulation by Single-Cell Sulfate-Reducing Bacteria Methylating Mercury

Methylmercury (MeHg) is a potent neurotoxin that poses risks to ecosystems and human health. MeHg is produced by microbes following saturating-like kinetics. We hypothesize that this saturation reflects a limited intracellular mercury (Hg) accumulation. Here, in this study, we investigated Hg accumulation in Pseudodesulfovibrio hydrargyri BerOc1, a sulfate-reducing model strain able to methylate Hg. Cells were incubated with 0.5 and 2 μM of mercury (HgCl 2 ), and mercury localization was studied using synchrotron-based nano-X-ray fluorescence and high-resolution analytical electron microscopy. For both concentrations, Hg was detected in the bacterial cytosol, in addition to extracellular (Hg, S)-containing nanoparticles. Intracellular Hg levels were slightly higher at 2 μM than at 0.5 μM (1.61 vs 1.40 pg.mm –2 ), suggesting a regulated accumulation. However, the population exhibited heterogeneity in Hg accumulation, particularly at the highest Hg exposure, with some cells being Hg hyperaccumulators. Correlative imaging between Hg localization and cell viability revealed that these hyperaccumulating cells were non-active. Our results suggest that active cells regulate Hg accumulation. From an analytical perspective, a minor subpopulation of hyperaccumulating cells can bias bulk measurements and should be considered in interpreting Hg accumulation in microorganisms. Environmentally, these cells can impact Hg cycling by acting as a metal sink.

Intracellular accumulation↗
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 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 OSTI2020

Materials Data on Hg3PClO4 by Materials Project

Hg3PO4Cl crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg+1.33+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Hg–O bond distances ranging from 2.29–2.88 Å. The Hg–Cl bond length is 2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.53 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Hg+1.33+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg4Te5 by Materials Project

Hg4CdTe5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with six HgTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hg–Te bond distances ranging from 3.05–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four HgTe6 octahedra, an edgeedge with one CdTe6 octahedra, and edges with eleven HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hg–Te bond distances ranging from 3.05–3.14 Å. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent HgTe6 octahedra, edges with two equivalent CdTe6 octahedra, and edges with ten HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.05 Å) and four longer (3.06 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Hg2+ atoms to form a mixture of edge and corner-sharing TeHg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four Hg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Te2- site, Te2- is bonded to four equivalent Hg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.88–4.00 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.86–4.00 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Hg–Cl bond distances ranging from 2.47–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Hg–Cl bond distances ranging from 2.55–3.19 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4SbO6 by Materials Project

Hg4SbO6 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Hg4SbO6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) Hg–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.11 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.75+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2IO by Materials Project

Hg2OI crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Hg2OI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to three equivalent O2- and two equivalent I1- atoms. There are two shorter (2.20 Å) and one longer (2.62 Å) Hg–O bond lengths. There are one shorter (3.09 Å) and one longer (3.17 Å) Hg–I bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded to four Hg+1.50+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. I1- is bonded in a 2-coordinate geometry to two equivalent Hg+1.50+ 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 SiHg2(OF3)2 by Materials Project

Hg2Si(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Hg2Si(OF3)2 ribbons oriented in the (1, 1, 0) direction. Hg is bonded in a distorted linear geometry to one O and one F atom. The Hg–O bond length is 2.05 Å. The Hg–F bond length is 2.14 Å. Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.67–1.81 Å. O is bonded in a water-like geometry to one Hg and one O atom. The O–O bond length is 1.48 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Hg and one Si atom.

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