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

Materials Data on MgHg3(Cl4O3)2 by Materials Project

MgHg2(OCl)6HgCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one mercuric chloride molecule and one MgHg2(OCl)6 cluster. In the MgHg2(OCl)6 cluster, Mg is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.94 Å) and two longer (2.28 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.73 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Hg–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Hg atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Hg3C8(NO)8 by Materials Project

K2Hg3C8(NO)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.30 Å. There are a spread of K–O bond distances ranging from 2.79–3.45 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Hg–N bond distances ranging from 2.09–2.69 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.05 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH24C8(I2N)2 by Materials Project

HgI4(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four HgI4 clusters. In each HgI4 cluster, Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Hg–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Retrieving images from tarnished daguerreotypes using X-ray fluorescence imaging with an X-ray micro beam with tunable energy

We report recent observations using a synchrotron X-ray micro-beam to retrieve images from tarnished 19th century daguerreotypes. We confirm that high quality image can always be retrieved from tarnished plates using Hg L α XRF as long as the bulk of the image particles and their distribution remains intact. We also report results from using tunable tender X-rays (2 - 7 keV) to conduct imaging in high vacuum at energy above the Ag L-edge and the Hg M-edge, extracting images using Ag L α and Hg M α , respectively among others (e.g., S to track corrosion). Images obtained with the surface sensitive total electron yield (TEY) and the bulk sensitive fluorescence yield (FLY) as well as corresponding micro-XANES are reported. Flux tolerance to high intensity X-beam is also explored. These results and their implications for cultural heritage research are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Progress and prospects for cuprate high temperature superconductors under pressure

Since the discovery of high temperature superconductivity in La 5–x Ba x Cu 5 O 5(3–y) at an unprecedented T c of 35K over 35 years ago, high pressure experiments have played a critical role in understanding cuprate superconductivity. Soon after its discovery, compression experiments on La 5–x Ba x Cu 5 O 5(3–y) revealed a large dT c /dP, motivating the study of ‘chemical pre-compression’ in the material that led to the 90K Superconductor YBa 2 Cu 3 O 7–y . Cuprate superconductors discovered subsequently exhibited a range of Tc from 30K-140K, including the commonly studied Bi, Tl, and Hg based families. Here, pressure has large effects on superconductivity in these materials, including raising T c in the Hg based cuprates from 140K to 164K at 30 GPa. Reviewing past experiments indicate that pressure dopes holes into the CuO 2 planes common to all cuprates. Further detailed high-pressure studies of these materials should deepen our understanding of cuprate superconductivity and the possibility of reaching still higher T c in cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale (Final Report)

This project titled “Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale” represents a collaborative effort between the University of Michigan (Jason Demers, PI) and Oak Ridge National Laboratory (Scott Brooks, co-I). Much has been learned about mercury (Hg) cycling in stream ecosystems, and East Fork Poplar Creek (EFPC) in particular, through decades of previous research. Nevertheless, some of the most fundamental questions regarding the sources of bioavailable Hg and its transformation to toxic methylmercury (MeHg) have remained unanswered. These fundamental questions include: (1) what are the sources and biogeochemical processes that lead to the input of dissolved Hg to stream water across critical subsurface interfaces within stream ecosystems, and EFPC in particular? and (2) what are the sources and biogeochemical processes that control the production and fate of bioaccumulative MeHg within stream ecosystems, and in EFPC in particular? To address these fundamental questions, our project aimed to couple laboratory experiments and field observations, both utilizing natural abundance Hg stable isotope techniques, to identify the processes responsible for generating mobile, bioavailable dissolved Hg from recalcitrant legacy sources within critical subsurface zones (e.g., streambed hyporheic zone, riparian floodplain subsurface). We used the isotopic signature of this bioavailable dissolved Hg to track its mobilization across these critical interfaces in order to link diffuse subsurface sources of dissolved Hg with increases in surface water dissolved Hg flux measured at the watershed scale. Additionally, our research aimed to determine the isotopic composition of MeHg within these same critical subsurface zones. We directly assessed the isotopic composition of MeHg within biota in order to gain insight into which subsurface sources of inorganic Hg and toxic MeHg are available for bioaccumulation within the EFPC ecosystem. Net fluxes of dissolved Hg along the flow path of EFPC were shown to vary spatially and temporally. In the Upper EFPC, within the Y12 boundary, stream water flux of dissolved Hg consistently decreased between the outfall and the downstream boundary of Y12 (57% ± 29%, 1SD). Within the Upper EFPC, an assessment of Hg isotopic composition suggested that losses were strongly reaction-driven, although isotopic diagnostics did not conform to any known processes. Downstream of Y12, in the upper reach of the Lower EFPC, dissolved Hg fluxes tended to increase during the dormant season (net gain of 11-120%), and decrease during the growing season (net loss of 23% +/- 18%, 1SD). In the downstream-most reach of Lower EFPC, dissolved Hg fluxes increased by 12-108% in 9 out of 10 monthly assessments. Overall, diffuse fluxes from the non-Y12 watershed accounted for 34% (+/- 17%, 1SD) of all dissolved Hg exported during base flow. Within Lower EFPC, an assessment of Hg isotopic composition was consistent with the contribution of diffuse Hg inputs from high-concentration hotspots within riparian floodplains and streambed hyporheic pore water. To investigate remobilization of recalcitrant Hg from legacy sediment sources, we developed procedures that coupled isotopic analysis with sequential extractions of streambed sediment. We found that the proportion of weakly-bound Hg within EFPC streambed sediment was relatively small, but could still account for a large proportion of the annual flux of dissolved Hg from EFPC. These sequential extractions also showed that this weakly-bound Hg fraction could be replenished from the much larger fraction of recalcitrant Hg in sediment. The isotopic composition of these weakly-bound and remobilized recalcitrant Hg fractions within the sediment was consistent with high-concentration dissolved Hg hotspots within hyporheic pore water. Thus, this research provided novel evidence that legacy mercury sources within streambed sediment could provide an ongoing contribution of dissolved Hg to surface waters. Finally, we developed new methods for the direct determination of the MeHg isotopic composition of organisms, which allowed a more direct evaluation of inorganic Hg and MeHg sources accumulating in the food web. We found that fish and aquatic invertebrates in both EFPC and a regional background site obtained inorganic Hg and MeHg from multiple isotopically distinct sources, including sediment, suspended particulates, and periphyton. Photodemethylation was found to be an important reaction influencing MeHg dynamics at both sites. However, the balance of microbial methylation and demethylation processes differed between the two streams, with fractionation resulting from methylation and demethylation processes being relatively in balance within the regional background site, whereas microbial methylation appeared to be dominant over microbial demethylation within the EFPC ecosystem. Broadly, the application of Hg isotopic analysis in this study led to numerous novel insights regarding the biogeochemical cycling of Hg in stream ecosystems. This research project promoted the development of two new approaches, including the coupling of sequential extractions with Hg isotopic analysis to assess remobilization of recalcitrant Hg within sediments, and a new method for the isotopic analysis of MeHg isolated from environmental samples. Both of these efforts represent advances in capacity for the field of mercury isotopic analysis and environmental assessment. Overall, this study demonstrates that the application of Hg stable isotope techniques continues to provide new insights into the biogeochemical cycling of Hg in complex aquatic environments, both within the EFPC and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on HgMoO4 by Materials Project

HgMoO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9(PO4)4 by Materials Project

Hg9(PO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.67 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.53 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.52 Å) and three longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg2PdBr8 by Materials Project

Rb2PdHg2Br8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.59–4.00 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Hg2+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.49–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb3HgPd square pyramids. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg2PdCl8 by Materials Project

Rb2PdHg2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.44–3.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.35–3.27 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb3HgPd square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg5Cl11 by Materials Project

CsHg5Cl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CsHg5Cl11 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (3.37 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Hg2+ atoms to form corner-sharing ClCs2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2HgO4 by Materials Project

HgGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing GaO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.88–2.00 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing GaO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to one Hg2+ and three Ga3+ atoms to form distorted corner-sharing OGa3Hg tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgAsF7 by Materials Project

HgFAsF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.13–2.93 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg5Br11 by Materials Project

Hg5TlBr11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Hg5TlBr11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.54 Å) Hg–Br bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.48–4.08 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Tl1+ atom. In the third Br1- site, Br1- is bonded to four equivalent Hg2+ and two equivalent Tl1+ atoms to form corner-sharing BrTl2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg12Se6O25 by Materials Project

(Hg2SeO4)12O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Hg2SeO4 framework. In the Hg2SeO4 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted edge-sharing HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.65 Å. Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2Br3N by Materials Project

HgBr2C2NBr crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two mercuric bromide molecules, eight C2NBr clusters, and two HgBr2 clusters. In each C2NBr cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.90 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C2+ atoms. Br1- is bonded in a single-bond geometry to one C2+ atom. In each HgBr2 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.45–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg5Br11 by Materials Project

KHg5Br11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KHg5Br11 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 6-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–4.07 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.31 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.53 Å) Hg–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form corner-sharing BrK2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSN3 by Materials Project

HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.

36 MATERIALS SCIENCE↗