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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Reduction of Hg II by Mn II

The reduction of Hg II to Hg I or Hg 0 can lead to significant changes in Hg toxicity and mobility in the environment. Photochemical reduction is the primary process for the reduction of Hg II to Hg 0 in sunlit environments; however, dark reduction of HgII can occur via microbial metabolic processes and/or reduction by reduced natural organic matter, Fe II mineral phases, Fe II sorbed to minerals, or aqueous Fe II . Here, in this study, we demonstrate a novel Hg II reduction pathway involving another environmentally relevant reductant, Mn II . Abiotic reduction of Hg II O by Mn II was studied as a function of pH and anion environment (perchlorate, sulfate, chloride) using X-ray absorption spectroscopy to characterize the solid-phase Hg and Mn species. At circumneutral pH of 7.5, about 70% of Hg II was reduced to elemental Hg 0 within 2 h. In contrast, 12 h were needed to achieve the same extent of reduction at pH 6.9. In the presence of sulfate and chloride, Hg I species were formed. Hg II reduction was initially rapid and coupled with the oxidation of soluble Mn II -oxides to insoluble Mn IV -oxides, followed by a significantly slower reduction of Hg II during the Mn II -catalyzed transformation of the Mn IV -oxides to hydroxide and oxyhydroxide minerals. The observed reduction of Hg II by Mn II at circumneutral pH could be an important transformation pathway for environmental Hg, affecting its bioavailability and mobility under mildly reducing conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Benzoimidazolium-derived dimeric and hydride n-dopants for organic electron-transport materials: impact of substitution on structures, electrochemistry, and reactivity

1,3-Dimethyl-2,3-dihydrobenzo[ d ]imidazoles, 1H , and 1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-2,2'-bibenzo[ d ]imidazoles, 1 2 , are of interest as n-dopants for organic electron-transport materials. Salts of 2-(4-(dimethylamino)phenyl)-4,7-dimethoxy-, 2-cyclohexyl-4,7-dimethoxy-, and 2-(5-(dimethylamino)thiophen-2-yl)benzo[ d ]imidazolium ( 1g–i + , respectively) have been synthesized and reduced with NaBH 4 to 1gH , 1hH , and 1iH , and with Na:Hg to 1g 2 and 1h 2 . Their electrochemistry and reactivity were compared to those derived from 2-(4-(dimethylamino)phenyl)- ( 1b + ) and 2-cyclohexylbenzo[ d ]imidazolium ( 1e + ) salts. E ( 1 + / 1 • ) values for 2-aryl species are less reducing than for 2-alkyl analogues, i.e., the radicals are stabilized more by aryl groups than the cations, while 4,7-dimethoxy substitution leads to more reducing E ( 1 + / 1 • ) values, as well as cathodic shifts in E ( 1 2 •+ / 1 2 ) and E ( 1H •+ / 1H ) values. Both the use of 3,4-dimethoxy and 2-aryl substituents accelerates the reaction of the 1H species with PC 61 BM. Because 2-aryl groups stabilize radicals, 1b 2 and 1g 2 exhibit weaker bonds than 1e 2 and 1h 2 and thus react with 6,13-bis(triisopropylsilylethynyl)pentacene ( VII ) via a “cleavage-first” pathway, while 1e 2 and 1h 2 react only via “electron-transfer-first”. 1h 2 exhibits the most cathodic E ( 1 2 •+ / 1 2 ) value of the dimers considered here and, therefore, reacts more rapidly than any of the other dimers with VII via “electron-transfer-first”. Crystal structures show rather long central C–C bonds for 1b 2 (1.5899(11) and 1.6194(8) Å) and 1h 2 (1.6299(13) Å).

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

Materials Data on Hg8Br3O4 by Materials Project

HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ancient Origin of Acetyltransferases Catalyzing O -acetylation of Plant Cell Wall Polysaccharides

Abstract Members of the domain of unknown function 231/trichome birefringence–like (TBL) family have been shown to be O-acetyltransferases catalyzing the acetylation of plant cell wall polysaccharides, including pectins, mannan, xyloglucan and xylan. However, little is known about the origin and evolution of plant cell wall polysaccharide acetyltransferases. Here, we investigated the biochemical functions of TBL homologs from Klebsormidium nitens, a representative of an early divergent class of charophyte green algae that are considered to be the closest living relatives of land plants, and Marchantia polymorpha, a liverwort that is an extant representative of an ancient lineage of land plants. The genomes of K. nitens and Marchantia polymorpha harbor two and six TBL homologs, respectively. Biochemical characterization of their recombinant proteins expressed in human embryonic kidney 293 cells demonstrated that the two K. nitens TBLs exhibited acetyltransferase activities acetylating the pectin homogalacturonan (HG) and hence were named KnPOAT1 and KnPOAT2. Among the six M. polymorpha TBLs, five (MpPOAT1 to 5) possessed acetyltransferase activities toward pectins and the remaining one (MpMOAT1) catalyzed 2-O- and 3-O-acetylation of mannan. While MpPOAT1,2 specifically acetylated HG, MpPOAT3,4,5 could acetylate both HG and rhamnogalacturonan-I. Consistent with the acetyltransferase activities of these TBLs, pectins isolated from K. nitens and both pectins and mannan from M. polymorpha were shown to be acetylated. These findings indicate that the TBL genes were recruited as cell wall polysaccharide O-acetyltransferases as early as in charophyte green algae with activities toward pectins and they underwent expansion and functional diversification to acetylate various cell wall polysaccharides during evolution of land plants.

Cell Biology↗
DOE OSTI2020

Materials Data on Hg3Pb by Materials Project

Hg3Pb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded in a 2-coordinate geometry to six equivalent Hg and four equivalent Pb atoms. There are four shorter (3.29 Å) and two longer (3.37 Å) Hg–Hg bond lengths. There are two shorter (3.35 Å) and two longer (3.46 Å) Hg–Pb bond lengths. Pb is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing PbHg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V 2 O 5 Double Layers

The 5/6s 2 lone-pair electrons of p-block cations in their lower oxidation states are a versatile electronic and geometric structure motif that can underpin lattice anharmonicity and often engender electronic and structural instabilities that underpin the function of active elements in nonlinear optics, thermochromics, thermoelectrics, neuromorphic computing, and photocatalysis. In contrast to periodic solids where lone-pair-bearing cations are part of the structural framework, installing lone-pair-bearing cations in the interstitial sites of intercalation hosts provides a means of a systematically modulating electronic structure through the choice of the group and the period of the inserted cation while preserving the overall framework connectivity. The extent of stereochemical activity and the energy positioning of lone-pair-derived mid-gap states depend on the cation identity, stoichiometry, and strength of anion hybridization. V 2 O 5 polymorphs are versatile insertion hosts that can accommodate a broad range of s-, p-, and d-block cations. However, the insertion of lone-pair-bearing cations remains largely underexplored. In this article, we examine the implications of varying the 6s 2 cations situated in interlayer sites between condensed [V 4 O 10 ] n double layers. Systematic modulations of lattice distortions, electronic structure, and magnetic ordering are observed with increasing strength of stereochemical activity from group 12 to group 14 cations. We compare and contrast p-block-layered M x V 2 O 5 (M = Hg, Tl, and Pb) compounds and map the significance of local off-centering arising from the stereochemical activity of lone-pair cations to the emergence of filled antibonding lone-pair 6s 2 –O 2p-hybridized mid-gap states mediated by second-order Jahn–Teller distortions. Crystallographic studies of cation coordination environments and the resulting modulation of V–V interactions have been used in conjunction with variable-energy hard X-ray photoelectron spectroscopy measurements, first-principles electronic structure calculations, and crystal orbital Hamilton population analyses to decipher the origins of stereochemical activity. Magnetic susceptibility measurements reveal antiferromagnetic signatures for all the three compounds. However, the differences in V–V interactions significantly affect the energy balance of the superexchange interactions, resulting in an ordering temperature of 160 and 260 K for Hg 0.5 V 2 O 5 and δ-Tl 0.5 V 2 O 5 , respectively, as compared to 7 K for δ-Pb 0.5 V 2 O 5 . In δ-Pb 0.5 V 2 O 5 , the strong stereochemical activity of electron lone pairs and the resulting electrostatic repulsions enforce superlattice ordering, which strongly modifies the electronic localization patterns along the [V 4 O 10 ] slabs, resulting in disrupted magnetic ordering and an anomalously low ordering temperature. The results demonstrate a versatile strategy for toggling the stereochemical activity of electron lone pairs to modify the electronic structure near the Fermi level and to mediate superexchange interactions.

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

Materials Data on Hg11I2BrClO4 by Materials Project

Hg11O4I2BrCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Hg+1.09+ sites. In the first Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Br1- atom. There are one shorter (2.22 Å) and one longer (2.77 Å) Hg–O bond lengths. There are one shorter (3.55 Å) and one longer (3.79 Å) Hg–I bond lengths. The Hg–Br bond length is 3.48 Å. In the second Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.57 Å) and one longer (3.78 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.44 Å. In the third Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Br1- atom. The Hg–O bond length is 2.19 Å. The Hg–I bond length is 3.33 Å. The Hg–Br bond length is 3.07 Å. In the fourth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–I bond length is 3.37 Å. The Hg–Cl bond length is 2.98 Å. In the fifth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, one Br1-, and one Cl1- atom. There are one shorter (2.23 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.68 Å. The Hg–Cl bond length is 3.21 Å. In the sixth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.23 Å) and one longer (2.62 Å) Hg–O bond lengths. The Hg–Br bond length is 3.30 Å. In the seventh Hg+1.09+ site, Hg+1.09+ is bonded in a linear geometry to two O2-, two I1-, and one Br1- atom. Both Hg–O bond lengths are 2.08 Å. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–I bond lengths. The Hg–Br bond length is 3.66 Å. In the eighth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Br bond length is 3.61 Å. The Hg–Cl bond length is 3.09 Å. In the ninth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The Hg–O bond length is 2.20 Å. The Hg–Br bond length is 3.14 Å. In the tenth Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Cl1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.59 Å. The Hg–Cl bond length is 3.41 Å. In the eleventh Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Br1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.57 Å. The Hg–Br bond length is 3.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.09+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.09+ and one Br1- atom to form distorted edge-sharing OHg4Br tetrahedra. The O–Br bond length is 3.36 Å. In the third O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.56 Å. In the fourth O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.57 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to seven Hg+1.09+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to seven Hg+1.09+ and one O2- atom. Br1- is bonded in a 2-coordinate geometry to eight Hg+1.09+ and one O2- atom. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.09+ atoms.

36 MATERIALS SCIENCE↗
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

Materials Data on Hg15(As2Cl3)4 by Materials Project

Hg(Hg7(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg7(As2Cl3)2 framework. In the Hg7(As2Cl3)2 framework, there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. All Hg–Cl bond lengths are 2.76 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the seventh Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the eighth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.51 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and an edgeedge with one ClHg5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with two ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with three ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are six 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 to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with five ClHg5 square pyramids, corners with four AsHg3As tetrahedra, and edges with two AsHg3As tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the fifth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mercury and Radiocesium Accumulation and Associations With Sublethal Endpoints in the Florida Green Watersnake ( Nerodia floridana )

Mercury (Hg) and radiocesium ( 137 Cs) are well-known environmental contaminants with the potential to impact the health of humans and wildlife. Snakes have several characteristics conducive to studying environmental contamination but have rarely been included in the monitoring of polluted sites. We investigated the bioaccumulation of Hg and 137 Cs and associations with sublethal effects (standard metabolic rate [SMR] and hemoparasite infections) in Florida green watersnakes (Nerodia floridana). We captured 78 snakes from three former nuclear cooling reservoirs on the US Department of Energy's Savannah River Site in South Carolina (USA). For captured snakes, we (1) determined whole-body 137 Cs, (2) quantified total Hg (THg) using snake tail clips, (3) conducted hemoparasite counts, and (4) measured the SMR. We used multiple regression models to determine associations among snake body size, capture location, sex, tail THg, whole-body 137 Cs, Hepatozoon spp. prevalence and parasitemia, and SMR. Average whole-body 137 Cs (0.23 ± 0.08 Becquerels [Bq]/g; range: 0.00–1.02 Bq/g) was correlated with snake body size and differed significantly by capture site (Pond B: 0.67 ± 0.05 Bq/g; Par Pond: 0.10 ± 0.02 Bq/g; Pond 2: 0.03 ± 0.02 Bq/g). Tail THg (0.33 ± 0.03 mg/kg dry wt; range: 0.16–2.10 mg/kg) was significantly correlated with snake body size but did not differ by capture site. We found no clear relationship between SMR and contaminant burdens. However, models indicated that the prevalence of Hepatozoon spp. in snakes was inversely related to increasing whole-body 137 Cs burdens. Our results indicate the bioaccumulation of Hg and 137 Cs in N. floridana and further demonstrate the utility of aquatic snakes as bioindicators. Furthermore, our results also suggest a decrease in Hepatozoon spp. prevalence related to increased burdens of 137 Cs. Although the results are intriguing, further research is needed to understand the dynamics between 137 Cs and Hepatozoon spp. infections in semiaquatic snakes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cryogenic Carbon Capture™ Technoeconomic Analysis

The Cryogenic Carbon Capture™ (CCC) process significantly decreases cost and energy demands for CO 2 separation and pressurization to 150 bar compared to alternatives. The process is a post-combustion technology that cools CO 2 -laden flue gas to desublimation temperatures (-100 to -135 °C), separates solid CO 2 —that forms from the flue gas—from the light gases, uses the cold products to cool incoming gases in a recuperative heat exchanger, compresses the solid/liquid CO 2 to final pressures (100–200 bar), and delivers a compressed CO 2 stream separated from an atmospheric pressure light-gas stream. The overall energy and economic costs are about 30-50% lower than most competing processes that involve air separation units (ASUs), solvents, or similar technologies. In addition, the CCC process enjoys several ancillary benefits, including (a) it is a minimally invasive Bolton technology, (b) it provides highly efficient removal of most pollutants (Hg, SOx, NO 2 , HCl, etc.), and (c) possible energy storage capacity. This report outlines the process details and economic and energy comparisons relative to other well-documented alternatives. This paper presents the results of a detailed techno-economic comparison of CCC with amine-based systems. The comparison uses identical financial and economic assumptions similar process assumptions as the detailed analyses published by US DOE in the greenfield analysis. Specifically, the comparison assumes power plants that produce the same net output, one equipped with and a second without carbon capture. Separately, the paper compares similar analyses for retrofitting existing systems using typical plant characteristics in the US (initial capital costs have been paid, high plant utilization), though there are no DOE estimates available for direct comparison. Financial and technical assumptions for all comparisons are maintained as close to the DOE reference studies as possible. The results demonstrate about 30-50% lower costs and energy demands for capture from greenfield coal plants. Natural gas plants produce substantially lower CO 2 concentrations which makes the cost of capturing a ton of CO 2 at the same capture rate as the coal plant higher for all processes while the cost of CO 2 capture per unit of power generation is lower. However, CCC maintains about the same absolute energy and cost advantages for NG as for coal compared to amine systems. Finally, the costs of retrofitting a station are compared to those of building a new station with and without capture. The retrofit costs are comparable to (slightly lower than) new plant costs without capture. In all cases operating and capital cost comparisons show that the CCC process can be retrofitted to a variety of plants to cost effectively reduce CO 2 emissions. Further process integration into the upstream processes and unique process features like water recovery, and integrated energy storage bring the effective cost of carbon capture using the CCC process down further and increase its advantages over alternatives. This technoeconomic analysis shows that the CCC process has the potential to the be lowest cost carbon capture technology under development today.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Materials Data on Cd2Hg13(As2Cl3)4 by Materials Project

Hg(Hg6Cd(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg6Cd(As2Cl3)2 framework. In the Hg6Cd(As2Cl3)2 framework, there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.03–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.03–3.40 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. All Cd–Cl bond lengths are 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. There are two shorter (2.69 Å) and four longer (2.70 Å) Cd–Cl bond lengths. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.50 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data for "Relative Reactivity and Bioavailability of Mercury Sorbed to or Coprecipitated with Aged Iron Sulfides"

The potential for inorganic mercury (Hg) to be converted to methylmercury depends, in part, on the chemical form of Hg and its bioavailability to anaerobic microorganisms that can methylate Hg. In anaerobic settings, Hg can be associated with sulfide phases, including ferrous iron sulfide (FeS), which can sorb or coprecipitated with Hg. The objective of this study was to determine if the aging state of FeS alters the Hg coordination environment as well as the reactivity and bioavailability of sorbed and coprecipitated Hg species. FeS particles were synthesized with and without Hg2+ and aged in anaerobic conditions for multiple time frames spanning from 1 hour to 1 month. For FeS particles synthesized without Hg, Hg2+ was subsequently sorbed to the FeS for 1 day. Analysis of Hg speciation of these materials by X-ray absorption near edge spectroscopy revealed a predominance of 4-coodinate Hg-S species in the sorbed Hg-FeS solids and a mixture of 2- and 4-coordinate Hg-S in the coprecipitated Hg-FeS. The leaching potential of the Hg was assessed by exposing the particles to a solution of dissolved glutathione (a thiolate-based Hg chelator). As expected, the sorbed Hg-FeS released more soluble Hg compared to the co-precipitated Hg-FeS. However, when these particles were exposed to Desulfovibrio desulfuricans ND132 (a known Hg methylator), more Hg was methylated from the co-precipitated Hg-FeS than the sorbed Hg-FeS, consistent with expectations from the Hg-S coordination state and inconsistent with the selective leaching results. Overall, these results suggest that the bioavailability of particulate Hg cannot be easily discerned by leaching potential into bulk solution. Rather, bioavailability entails more subtle interactions at particle-cell interfaces and perhaps correlates with the local Hg-S coordination state in the particles. This data package contains data shown in the referenced publication, including all figures. Each figure is available in the respective *.csv file and a summary of all files are also included in the the xlsx file. Additional formatted data include X-ray diffraction data of the FeS solids are also available in a HPF format (Panalytical software), X-ray absorption spectroscopy data as *.prj files (Athena), and X-ray fluorescence data in its raw data form.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Sr14Hg51 by Materials Project

Sr14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.74 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.61 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.49–3.63 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Sr and eight Hg atoms. There are six shorter (3.23 Å) and two longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and eight Hg atoms. There are two shorter (3.19 Å) and six longer (3.21 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.38 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and two Hg atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and four Hg atoms. All Hg–Hg bond lengths are 3.32 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.29 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.24–3.35 Å. In the tenth Hg site, Hg is bonded to four Sr and eight Hg atoms to form distorted face-sharing HgSr4Hg8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and seven Hg atoms. In the twelfth Hg site, Hg is bonded in a 12-coordinate geometry to four Sr and eight Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. Both Hg–Hg bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb14Hg51 by Materials Project

Yb14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.78 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.67 Å. In the third Yb site, Yb is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.27–3.59 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.23–3.66 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.36–3.62 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.33 Å. In the second Hg site, Hg is bonded to four Yb and eight Hg atoms to form distorted face-sharing HgYb4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.90–3.28 Å. In the third Hg site, Hg is bonded in a 12-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.31 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.36 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.34 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and six Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and four Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. In the twelfth Hg site, Hg is bonded in a 4-coordinate geometry to four Yb and four Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Yb and six Hg atoms. Both Hg–Hg bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14Hg51 by Materials Project

Ca14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.72 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.32–3.57 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.19–3.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.37–3.59 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.28 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.37 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.35 Å. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. All Hg–Hg bond lengths are 3.29 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are two shorter (3.00 Å) and one longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Ca and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.32 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are one shorter (2.99 Å) and one longer (3.27 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Ca and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.28 Å. In the tenth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. In the twelfth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Ca and six Hg atoms. Both Hg–Hg bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Zn5Hg99 by Materials Project

Ba20Hg99Zn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.78–3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.42–3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.72–3.99 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to three equivalent Ba, three equivalent Hg, and one Zn atom. All Hg–Hg bond lengths are 3.18 Å. The Hg–Zn bond length is 2.95 Å. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the third Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.07 Å. In the fourth Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form face-sharing HgBa3Hg9 cuboctahedra. There are three shorter (3.26 Å) and three longer (3.29 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the sixth Hg site, Hg is bonded in a 9-coordinate geometry to four Ba, four Hg, and one Zn atom. There are one shorter (3.10 Å) and one longer (3.24 Å) Hg–Hg bond lengths. The Hg–Zn bond length is 3.23 Å. In the seventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.16 Å) and three longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to three equivalent Ba, six Hg, and two Zn atoms. All Hg–Hg bond lengths are 3.28 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Hg–Zn bond lengths. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, six Hg, and one Zn atom. The Hg–Zn bond length is 2.98 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a distorted single-bond geometry to three Ba, three Hg, and one Zn atom. The Hg–Zn bond length is 2.75 Å. In the twelfth Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Hg–Hg bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Hg atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Hg31 by Materials Project

K7Hg31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.72–4.02 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–3.69 Å. In the third K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fifth 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 3.46–3.99 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.63–3.83 Å. There are twenty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.16 Å. In the fifteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the sixteenth Hg site, Hg is bonded in a body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 2.94 Å. In the seventeenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 3.03 Å. In the eighteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the twentieth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗