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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InHg3 by Materials Project

Hg3In crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to eight Hg atoms. There are four shorter (3.27 Å) and four longer (3.29 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six Hg and two equivalent In atoms. All Hg–Hg bond lengths are 3.27 Å. Both Hg–In bond lengths are 3.27 Å. In is bonded in a 8-coordinate geometry to four equivalent Hg and four equivalent In atoms. All In–In bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3S2BrCl by Materials Project

Hg3S2BrCl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one Br1-, and two Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–S bond lengths. The Hg–Br bond length is 3.44 Å. There are one shorter (2.81 Å) and one longer (3.06 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. The Hg–Br bond length is 3.33 Å. There are one shorter (2.87 Å) and one longer (3.08 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.29 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. The Hg–Br bond length is 3.49 Å. There are one shorter (2.85 Å) and one longer (3.29 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.27 Å) and two longer (3.33 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. There are two 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 in a distorted trigonal planar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mobilization of mercury from contaminated creekbank soils

The industrial use of mercury (Hg) led to the contamination of numerous watersheds worldwide, including the East Fork Poplar Creek (EFPC) in Tennessee, USA. Mercury can accumulate in creek banks and floodplain soils and is mobilized into downstream environments due to erosion from precipitation and flooding. Here, this study aimed to evaluate the geochemical conditions contributing to the release of Hg from contaminated soils in this watershed. Bank soil samples from the EFPC watershed with total Hg concentrations ranging from 27.2 to 1,425 mg·kg −1 were used in a series of batch experiments with artificial creek water at a solid-to-solution ratio of 1:30 to assess Hg release. Additional experiments examined Hg release across different soil size fractions and solid-to-solution ratios, as well as the effect of dissolved organic matter and time on Hg mobilization. Mercury release ranged from 0.011 to 0.17% of the total soil Hg and is correlated with total Hg concentrations. Variations in release among size fractions suggested heterogeneous distribution of labile Hg species. Results indicated two distinct solubility regimes depending on solid-to-solution ratios. Dissolved organic matter enhanced Hg release, and time-dependent experiments showed that changes in mercury speciation could decrease dissolved Hg concentrations over time. Identifying conditions that promote Hg mobilization from contaminated soils improves our understanding of Hg fluxes into downstream environments. Key factors influencing mercury release include soil characteristics, water chemistry, and temporal changes in mercury speciation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Brown watersnakes (Nerodia taxispilota) as bioindicators of mercury contamination in a riverine system

Herein, mercury (Hg) is a contaminant that enters the environment through natural or anthropogenic means. Ecological risk assessments have examined Hg bioaccumulation and effects in many taxa, but little is known about Hg dynamics in reptiles, or their potential use as bioindicator species for monitoring Hg in aquatic systems. Numerous snake species, like North American watersnakes (Nerodia spp.), are piscivorous and are exposed to Hg through their diet. The purpose of this study was to identify factors associated with Hg accumulation in a common watersnake species and compare Hg concentrations of the snakes to those in fish occupying the same habitats. To this end, we sampled brown watersnakes (Nerodia taxispilota) from the Savannah River, a major river system in the southeastern U.S., and compared N. taxispilota Hg accumulation trends to those of bass (Micropterus salmoides), catfish (Ictalurus and Ameiurus spp.), and panfish (Lepomis and Pomoxis spp.) collected from the same reach. Total Hg (THg) in N. taxispilota tail tips ranged from 0.020 to 0.431 mg/kg (wet weight; mean: 0.104 ± 0.008). Snake tail THg was significantly correlated with blood THg, which ranged from 0.003 to 1.140 mg/kg (0.154 ± 0.019). Snake size and site of capture were significantly associated with tail THg. Snake tail THg increased at sites along and downstream of the area of historic Hg pollution, consistent with fish THg. Snake muscle THg was predicted based on tail THg and ranged from 0.095 to 1.160 (0.352 ± 0.022). To gauge Hg biomagnification in N. taxispilota, we compared predicted snake muscle THg concentrations to THg in fish of consumable size. Average biomagnification factors for THg in N. taxispilota were 3.1 (panfish) and 5.4 (catfish), demonstrating N. taxispilota likely biomagnify Hg through their diet. These results reveal N. taxispilota to be an effective bioindicator species for monitoring Hg in aquatic environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Mercury Removal from Contaminated Water by Wood-Based Biochar Depends on Natural Organic Matter and Ionic Composition

Biochars can remove potentially toxic elements, such as inorganic mercury [Hg(II)] from contaminated waters. However, their performance in complex water matrices is rarely investigated, and the combined roles of natural organic matter (NOM) and ionic composition in the removal of Hg(II) by biochar remain unclear. Here, we investigate the influence of NOM and major ions such as chloride (Cl – ), nitrate (NO 3 – ), calcium (Ca 2+ ), and sodium (Na + ) on Hg(II) removal by a wood-based biochar (SWP700). Multiple sorption sites containing sulfur (S) were located within the porous SWP700. In the absence of NOM, Hg(II) removal was driven by these sites. Ca 2+ bridging was important in enhancing removal of negatively charged Hg(II)-chloro complexes. In the presence of NOM, formation of soluble Hg-NOM complexes (as seen from speciation calculations), which have limited access to biochar pores, suppressed Hg(II) removal, but Cl – and Ca 2+ could still facilitate it. The ability of Ca 2+ to aggregate NOM, including Hg-NOM complexes, promoted Hg(II) removal from the dissolved fraction (<0.45 μm). Hg(II) removal in the presence of Cl – followed a stepwise mechanism. Weakly bound oxygen functional groups in NOM were outcompeted by Cl – , forming smaller-sized Hg(II)-chloro complexes, which could access additional intraparticle sorption sites. Therein, Cl – was outcompeted by S, which finally immobilized Hg(II) in SWP700 as confirmed by extended X-ray absorption fine structure spectroscopy. We conclude that in NOM containing oxic waters, with relatively high molar ratios of Cl – : NOM and Ca 2+ : NOM, Hg(II) removal can still be effective with SWP700.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Conceptual Model Update of Mercury Sources and Flux at Y-12 and Upper East Fork Poplar Creek, Oak Ridge,Tennessee

The interactions between the key processes that control the fate and transport of mercury (Hg) in the sediments, groundwater, and stream water within the Y-12 National Security Complex (Y-12) in Oak Ridge, Tennessee are complex, and many aspects are not well understood. In contaminated environments such as Y-12, conceptual models are frequently developed to aid in visualizing and understanding the dynamic nature of the hydrologic, geochemical, and physical environment. These conceptual models integrate data in an internally consistent manner to understand processes that control the fate and transport of contaminants. Over the past few decades of environmental investigation at Y-12, a number of conceptual models have been developed to identify and define various technical processes at various scales. The main purpose of the activities described in this report is to update the 2011 conceptual model for Upper East Fork Poplar Creek using the most recent Hg concentration and flux data and informed scientific interpretation. Emphasis was placed on improving the previous model by implementing a more detailed spatial and temporal approach to visualize transport pathways in the watershed and trends in flux and concentration over time, and to compare baseflow and stormflow system dynamics. Detailed descriptions of historical and current Hg sources and transport pathways are also provided for the east and west ends of the facility. This conceptual model will allow the US Department of Energy to evaluate past and present remedial activities and provide a strong technical basis for prioritizing and optimizing remedial responses in a cost-effective and efficient manner. Twenty years ago, Hg flux from Outfall (OF) 200 at the headwaters of East Fork Poplar Creek represented approximately 20% of the overall flux leaving Y-12. By the time of the 2011 conceptual model report, that percentage had increased to 70%–80%. Flux estimates compiled for this report using data from 2009 to 2018 show that OF200 accounted for roughly 60% of the flux leaving Y-12. The relative role of the four storm drain conduits to OF200 appeared similar to 2011, with OF163 being the greatest contributor to downstream flux. An increase in Hg concentrations and flux occurred throughout and downstream of west end storm drains in 2011 in response to a storm drain cleanout. Leading up to the 2011 storm drain cleanout, annual baseflow flux was higher at OF200A6 than at Station 17. From 2011 to 2018, the trend reversed with concentrations and flux being higher at Station 17 than at OF200A6. A spike in concentrations occurred in July 2018, potentially due to a one-time influx of Hg that occurred during COLEX decontamination and decommissioning activities at Y-12. This report includes recommendations for improving our conceptual understanding of Hg sources, transport pathways, and flux at Y-12. Important recommendations include further evaluation of transport pathways, concurrent measurement of Hg concentration and flux under baseflow and stormflow conditions at multiple sites, and research to understand the connections among periphyton and methylmercury concentration, bioavailability, and bioaccumulation. Ongoing facility decontamination and decommissioning efforts, site characterization, remedial actions, and research are facilitating the collection of new Hg data at Y-12. The conceptual model update provided herein takes advantage of the extensive recent Hg sampling to provide an updated assessment of Hg mass balance and support a refined understanding of Hg behavior at or near Y-12. This assessment should assist in future environmental management decisions and in mitigating the impacts of Hg on the surrounding environment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on Hg6S4IBr2Cl by Materials Project

Hg6S4IBr2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.43 Å) and one longer (3.64 Å) Hg–I bond lengths. There are one shorter (3.15 Å) and one longer (3.35 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.50 Å. There are one shorter (3.27 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.62 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Hg–I bond lengths. There are one shorter (3.16 Å) and one longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2-, two equivalent Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.48 Å. There are one shorter (3.20 Å) and one longer (3.64 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. I1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. Cl1- is bonded in a water-like geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHg3As2Cl3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Br3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3F by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn21Hg2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg3I8O by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Cl3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Cl by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(Sn5Hg)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn21Hg2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg3 by Materials Project

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

36 MATERIALS SCIENCE↗