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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu7Hg6 by Materials Project

Cu7Hg6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and three Hg atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.58 Å. There are one shorter (2.51 Å) and two longer (2.89 Å) Cu–Hg bond lengths. In the second Cu site, Cu is bonded in a cuboctahedral geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.54 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to six Cu and three Hg atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. There are two shorter (2.77 Å) and one longer (2.79 Å) Cu–Hg bond lengths. In the fourth Cu site, Cu is bonded in a 6-coordinate geometry to six Cu atoms. Both Cu–Cu bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five Hg atoms. There are one shorter (2.50 Å) and two longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Hg bond distances ranging from 2.79–2.92 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Cu and six Hg atoms. There are three shorter (2.76 Å) and three longer (2.96 Å) Cu–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to three Cu and two Hg atoms. There are one shorter (2.90 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two Cu and four Hg atoms. Both Hg–Hg bond lengths are 3.14 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to five Cu and four Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Removable, Sequestration Coatings for Mitigating Hazardous Contaminants Related to Deactivation and Decommissioning Activities

This project is a collaborative effort between InnoSense LLC (ISL) and Oak Ridge National Laboratory (ORNL) aimed at mitigating the mercury (Hg) contamination problem at the Y-12 National Security Complex (NSC). The report summarizes the research and technology development work of the Phase IIB Project, led by Dr. Uma Sampathkumaran at ISL for the period of July 31, 2017–October 31, 2021. The Y-12 site cleanup includes technologies for safe and cost-effective facility demolition, soil remediation, and on-site treatment and disposal of mercury bearing wastes. One of the technology demonstration goals was a reactive strippable coating for targeted pre-demolition and de-contamination to limit Hg mobilization and the volume of debris requiring treatment for disposal. Toward this, ISL has developed a water-based reactive strippable coating (Trap & See-Hg™) to sequester elemental Hg(0) and mercuric Hg(II) species in the coating. The coating provides multiple benefits including (1) Hg vapor suppression, (2) sealing in the hazardous contaminants, (3) visually locating the contaminant through color changes, and (4) remediating the contaminated surfaces upon coating removal. Through collaboration between ORNL and ISL in Phase II work, the team successfully demonstrated the Trap & See-Hg technology to (1) visually locate the presence of Hg on concrete, soil and drywall surfaces, (2) effectively sequester all mercury species (elemental, soluble and insoluble Hg) from lab-generated and ex-situ soil and brick/rubble samples collected from the Y 12 site with 80 to 95% efficiency to capture/reduce Hg vapor concentration, (3) be applied by manual and robotic spray applicators and cure at room ambient, (4) remain a cohesive and peelable coating upon drying, and (5) sequester Hg0 from walls in the alpha-2 building basement at Y-12 during a small scale in-situ field trial. In Phase IIB, ISL’s effort was focused on refining the coating formulations with additives containing passive and reactive sorbents, colorimetric indicator, and thixotropic agents to achieve the desired performance. The paints were then evaluated at ORNL for applicability to metal and concrete surfaces of different sizes and shapes, and soil rubble, Hg-sorption capacity and achieving sag-free coating on surfaces when applied by a manual spray applicator. Ambient cure of the coating resulted in a dry thickness of 16–20 mil. The coatings were removed from smooth or rough surfaces with low to moderate force. Both lab-generated Hg-contaminated samples and soil and brick/rubble samples containing a range of Hg concentrations (collected from the Y-12 site by UCOR) were used in this project. Optimized formulations were applied to these samples and evaluated for ability to suppress Hg vapors, sequester Hg 0 and Hg(II) species and color mapping of mercury species on the test surface. The ORNL team initially identified three to four potential sites at Y-12 and ORNL for potential demonstration. However, the pandemic closed any possible avenues for on-site demonstration of the robotic spray applicator. The metal and concrete samples with low to high Hg content provided by UCOR from an ongoing demolition were subsequently used for ex-situ sample characterization and analysis at ORNL over a period of 25 days. The coatings suppressed Hg vapors with an efficiency of 95–99% from heavily contaminated metal and 60% from concrete substrate. Analysis of total Hg in the peeled paints indicates sorption capacities ranging from 12 µg Hg/g of paint from concrete to 1.2 mg Hg/g of paint from the metal substrates while peeled paints from soil samples could capture a total Hg from 2.3 mg Hg/g to 66 mg/g paint. Toxicity characteristic leaching procedure (TCLP) tests recovered total mercury leached at 0.15±0.0008 µg/L for concrete to 126.81±0.67 µg/L and 377.25±5.67 µg/L for the two metal substrates, to allow for informed decisions on downstream disposal considerations. Together, this Phase IIB demonstrated the potential value of the Trap & See-Hg for Hg uptake, vapor suppression, and color mapping, and may thus be used to enhance worker safety during site cleanup, facility demolition, and downstream waste disposal at Y-12 NSC.

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

Materials Data on K3Hg11 by Materials Project

K3Hg11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–4.01 Å. In the second K site, K is bonded to twelve Hg atoms to form distorted face-sharing KHg12 cuboctahedra. There are four shorter (3.75 Å) and eight longer (4.04 Å) K–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 7-coordinate geometry to three K and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.16 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five K and five Hg atoms. There are one shorter (3.06 Å) and one longer (3.16 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 12-coordinate geometry to four equivalent K and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Hg19 by Materials Project

Rb5Hg19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.91 Å) and eight longer (4.18 Å) Rb–Hg bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.79–4.25 Å. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to four Rb and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.23 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Rb and six Hg atoms. All Hg–Hg bond lengths are 3.31 Å. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Rb and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Hg19 by Materials Project

Cs5Hg19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to seventeen Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.88–4.39 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.98 Å) and eight longer (4.27 Å) Cs–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to five Cs and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.16–3.29 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Cs and six Hg atoms. There are two shorter (3.36 Å) and one longer (3.42 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Cs and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg5 by Materials Project

MgHg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.18–3.25 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.25 Å) and four longer (3.28 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg11 by Materials Project

SrHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve Hg atoms to form SrHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent SrHg12 cuboctahedra. There are four shorter (3.76 Å) and eight longer (3.82 Å) Sr–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve equivalent Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent SrHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.10 Å) and three longer (3.12 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Sr and eight Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fourth Hg site, Hg is bonded in a 5-coordinate geometry to one Sr and five Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3InHg10 by Materials Project

Ba3Hg10In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Hg atoms to form distorted face-sharing BaHg12 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.96 Å) Ba–Hg bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.78 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, three equivalent Hg, and one In atom. There are two shorter (3.05 Å) and one longer (3.14 Å) Hg–Hg bond lengths. The Hg–In bond length is 3.10 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ba and five Hg atoms. There are one shorter (2.93 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba, two equivalent Hg, and two equivalent In atoms. Both Hg–In bond lengths are 3.24 Å. In is bonded in a distorted body-centered cubic geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Benzenesulfonamide Derivatives as Complexants and Extractants for Addressing the Mercury Problem at the Savannah River Site

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Its widespread use in medicinal and industrial applications makes it a common chemical exposure and environmental pollutant. It can exist in several forms which include: Metallic mercury (Hg{sup 0}), mercurous (Hg{sub 2}{sup 2+}), mercuric salts (Hg{sup 2+}), and organic mercury (e.g. CH{sub 3}Hg{sup +}), with the latter being the most toxic of all the species. Due to mercury's high toxicity, new approaches towards its detection has received significant attention in the scientific community. Mercury exposure at the Savannah River Site (SRS) has been a recent concern especially with increasing amounts of organic mercury in the saltstone. It originates mainly from its use as an acidic dissolution catalyst of aluminum cladding from target fuels within the uranium and plutonium processing operations [1]. It is present to an amount of about 60 metric tons in the high-level waste (HLW) tanks. Organic Mercury species have been found in low activity waste (LAW) at the site that eventually ends up in the saltstone. Therefore, there is a need for: i) Converting organic mercury to other less toxic forms and ii) Complexation and removal of Hg prior of disposal of LAW in saltstone. Various methods have been developed for selective sensing of mercury in the presence of other toxic metals. These methods include using ligands that can form organo-soluble metal complexes with different optical and spectroscopic properties that can be used for toxic metal sensing. In 2005, our group pioneered an ion-exchange extraction method, in which o-phenylenediamine-derived disulfonamides were used to complex and selectively extract and sense Pb{sup 2+} from aqueous solutions into an organic phase [2,3]. Herein, a disulfonamide and a bis-dansylamide have been shown to extract, complex and sense Hg(II). Ligand 1: The crystal structure of the disulfonamide-Hg complex confirms the complexation of Hg(II) with the ligand. Complexation was corroborated by the {sup 1}H-NMR spectra obtained after contacting solutions of various concentrations of Hg{sup 2+} with 2 mM ligand in chloroform. Distinct resonances are observed at Hg/L ratio of 0.5 that are also observed for the isolated 1:2 complex. In the presence of excess mercury, new resonances, as well as the movement of Et{sub 3}N resonances indicate the formation of a different Hg-sulfonamide-triethylamine complex, presumably having 1:1 Hg:L stoichiometry. The electronic spectra of aqueous phases after extraction show that there was no free ligand absorption at 0.5 eq of Hg, indicating a complete complexation. Complexation was also confirmed by the UV-visible titrations with Hg{sup 2+} at constant ligand concentration. pH-dependent extraction carried out shows that extraction of Hg(II) by ligand 1 was over 90% for most alkaline pHs. Ligand 2: The crystal structure of the Ligand 2 complex formed with Hg(OAc){sub 2} shows a remarkable coordination pattern with 4:2 metal:ligand stoichiometry. The fluorescent bis-dansyl disulfonamide derivative was found to complex and sense HgCl{sub 2} and Hg(OAc){sub 2} by demonstrating fluorescence quenching upon Hg(II) addition in comparison with other metals (Zn(II), Cd(II), Pb(II)). No were observed for Cu(II), Ag(I) and Co(II). We have shown the complexation of Hg(II) by a disulfonamide and a bis-dansyl disulfonamide ligand using several spectroscopic methods. Ligand 1 was able to extract mercury into chloroform and form a complex in the presence of excess mercury by synergistic complexation with triethylamine acting as a co-ligand. X-ray and NMR both confirm a 1:2 HgL{sub 2} stoichiometry. Ligand 2 can be used for sensing of Hg(II) as fluorescence quenching was observed after addition of Hg(II)

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

Materials Data on Hg19(As5Br9)2 by Materials Project

Hg19(As5Br9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with two equivalent HgAs2Br5 pentagonal bipyramids, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Br4 octahedra. Both Hg–As bond lengths are 2.63 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share a cornercorner with one HgAs2Br5 pentagonal bipyramid, corners with two AsHg3As tetrahedra, an edgeedge with one HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br5 pentagonal bipyramid. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.24–3.56 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.60–3.00 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and five Br1- atoms to form HgAs2Br5 pentagonal bipyramids that share corners with two HgAs2Br4 octahedra, a cornercorner with one AsHg3As tetrahedra, and an edgeedge with one HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 34–89°. There are one shorter (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.24–3.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.50 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two As2- and five Br1- atoms. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.69 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As2- and four Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.57–3.58 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Br1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Hg–As bond lengths. There are one shorter (3.41 Å) and one longer (3.63 Å) Hg–Br bond lengths. In the ninth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.58 Å. There are a spread of Hg–Br bond distances ranging from 2.69–2.89 Å. In the tenth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.54 Å. There are a spread of Hg–Br bond distances ranging from 2.56–3.64 Å. There are five 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 HgAs2Br4 octahedra, a cornercorner with one HgAs2Br5 pentagonal bipyramid, and corners with two AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.47 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.46 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the fourth As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra and a cornercorner with one AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. In the fifth As2- site, As2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Te2IBr by Materials Project

Hg3Te2BrI crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Te2-, one I1-, and two Br1- atoms to form a mixture of distorted edge and corner-sharing HgTe2IBr2 square pyramids. The corner-sharing octahedra tilt angles range from 59–62°. Both Hg–Te bond lengths are 2.75 Å. The Hg–I bond length is 3.41 Å. There are one shorter (3.03 Å) and one longer (3.58 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form distorted HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, edges with four HgTe2I2Br2 octahedra, edges with two equivalent HgTe2IBr2 square pyramids, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. Both Hg–Te bond lengths are 2.75 Å. Both Hg–I bond lengths are 3.74 Å. Both Hg–Br bond lengths are 3.16 Å. In the third Hg2+ site, Hg2+ is bonded to two Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with eight HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with four HgTe2I2Br2 octahedra, and an edgeedge with one HgTe2IBr2 square pyramid. The corner-sharing octahedra tilt angles range from 8–73°. There are one shorter (2.74 Å) and one longer (2.75 Å) Hg–Te bond lengths. There are one shorter (3.29 Å) and one longer (3.67 Å) Hg–I bond lengths. There are one shorter (3.30 Å) and one longer (3.51 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two Te2- and four I1- atoms to form distorted HgTe2I4 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with two equivalent HgTe2I4 octahedra, an edgeedge with one HgTe2IBr2 square pyramid, and faces with two HgTe2I2Br2 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. Both Hg–Te bond lengths are 2.74 Å. There are a spread of Hg–I bond distances ranging from 3.33–3.85 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, corners with two equivalent HgTe2IBr2 square pyramids, edges with four HgTe2I2Br2 octahedra, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. Both Hg–Te bond lengths are 2.74 Å. Both Hg–I bond lengths are 3.36 Å. Both Hg–Br bond lengths are 3.56 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Te2-, one I1-, and one Br1- atom. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Te bond lengths. The Hg–I bond length is 3.42 Å. The Hg–Br bond length is 2.92 Å. In the seventh Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Te2-, one I1-, and one Br1- atom. Both Hg–Te bond lengths are 2.74 Å. The Hg–I bond length is 3.44 Å. The Hg–Br bond length is 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.10 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.12 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ and two Te2- atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Hg by Materials Project

Mg5Hg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Hg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hg bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Hg bond lengths are 3.16 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg9Hg3 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. Both Mg–Hg bond lengths are 3.15 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Hg bond lengths are 3.16 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. All Mg–Hg bond lengths are 3.16 Å. In the ninth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are three shorter (3.14 Å) and five longer (3.16 Å) Mg–Mg bond lengths. All Mg–Hg bond lengths are 3.16 Å. Hg is bonded to twelve Mg atoms to form HgMg12 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve MgMg9Hg3 cuboctahedra, edges with six equivalent HgMg12 cuboctahedra, edges with twelve MgMg10Hg2 cuboctahedra, and faces with twenty MgMg10Hg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4SbO6 by Materials Project

Hg4SbO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Hg4SbO6 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Hg–O bond lengths. In the second 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 third 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 fourth Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.75+ and one Sb5+ 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 OSTI2020

Materials Data on Rb4Hg3Ge20 by Materials Project

Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Ge atoms. All Hg–Ge bond lengths are 2.69 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the second 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 2.56 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Hg3Cl8 by Materials Project

Hg3Al2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Hg3Al2Cl8 clusters. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.66 Å. The Hg–Cl bond length is 2.61 Å. In the second Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.65 Å. The Hg–Cl bond length is 2.58 Å. In the third Hg site, Hg is bonded in a linear geometry to two Hg atoms. There are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.23 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.22 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7(PO5)2 by Materials Project

Hg7(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.70 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.68 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Hg+1.43+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.

36 MATERIALS SCIENCE↗