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DOE OSTI2020

Materials Data on CuHg(SeO3)2 by Materials Project

HgCu(SeO3)2 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.42 Å. Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.06 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Hg2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Hg2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Hg2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Hg2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface

Mercury (Hg) pollution is a global environmental problem, but many key transformations among 29 various Hg species are not well understood. Although anaerobic microorganisms are the primary 30 producers of monomethylmercury (MMeHg), the abiotic formation of dimethylmercury (DMeHg) 31 from MMeHg have been suggested to account for a large portion of DMeHg in the ocean. It has 32 been shown that abiotic formation of DMeHg from MMeHg can be facilitated by reduced sulfur 33 groups on mineral surfaces. However, a detailed mechanistic understanding of this reaction is 34 lacking. Here we perform density functional theory (DFT) calculations to explore mechanisms of 35 DMeHg formation on the 110 surface of a CdS(s) (hawleyite) nanoparticle. We show that 36 coordination of MMeHg substituents to adjacent reduced sulfur groups protruding from the surface 37 facilitate DMeHg formation and that the reaction proceeds through direct transmethylation from 38 one MMeHg substituent to another. Solvation effects were found to play an important role in the 39 surface reconstruction of the nanoparticle and in decreasing the energetic barrier for DMeHg 40 formation. We also investigate DMeHg formation from MMeHg mediated by organic dithiols and 41 compare the results to those mediated by the mineral surface. In contrast to the surface reaction, 42 the calculations suggest that dithiol-mediated formation of DMeHg instead proceeds through a 43 mechanism in which Hg–Hg interactions activate a methyl group from one MMeHg substituent 44 for intramolecular transfer to the adjacent MMeHg substituent. These findings refine previously 45 proposed mechanisms of abiotic DMeHg formation and fill gaps in our understanding of global 46 Hg cycling in the environment.

Lian, Peng↗
DOE OSTI2020

Materials Data on HfHg4(AsCl3)2 by Materials Project

HfHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.46–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and one Cl1- atom. There are one shorter (2.52 Å) and one longer (2.53 Å) Hg–As bond lengths. The Hg–Cl bond length is 3.40 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Hg–As bond lengths. There are one shorter (3.37 Å) and one longer (3.47 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.07 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As3- and four Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg7(P4I3)2 by Materials Project

Ag2Hg7(P4I3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four I1- atoms to form AgP2I4 octahedra that share corners with two equivalent AgP2I4 octahedra, corners with two equivalent HgP2I4 octahedra, and corners with four PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.74 Å. There are two shorter (3.03 Å) and two longer (3.12 Å) Ag–I bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.32–3.83 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.26–3.81 Å. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent I1- atoms to form HgP2I4 octahedra that share corners with four equivalent AgP2I4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.69 Å. All Hg–I bond lengths are 3.17 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2I4 octahedra, a cornercorner with one HgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, and corners with three PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the second P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form corner-sharing PHg3P tetrahedra. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 trigonal pyramids that share corners with two equivalent AgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, and corners with three PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Ag1+ and six Hg+1.71+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mercury Exposure is Associated with Urbanization but not Salmonella Status in White Ibis ( Eudocimus albus )

Mercury (Hg) is a ubiquitous contaminant in wetlands that can cause immunosuppression in birds, which may increase susceptibility to colonization with Salmonella spp. Previously, we found that White Ibis (Eudocimus albus), a recently urbanized wading bird, shed Salmonella spp. at a higher prevalence when captured at urban sites, compared with natural sites. In this study, we sought to determine if Hg burdens in ibis are related to Salmonella status or degree of urbanization or both. We analyzed feathers from 94 ibis in Palm Beach County, Florida, USA, along an urbanization gradient (0–68% urbanization) and from individuals with confirmed Salmonella spp. status (shedding or not shedding). We detected Hg in all ibis feathers (0.22–8.47 mg/kg; mean=1.96 mg/kg; SD=1.94). The Hg concentration was not significantly correlated to Salmonella spp. shedding status (Wilcoxon rank sum test, W=1170; P=0.596) but was negatively associated with capture site urbanization level (R 2 =0.327; P=0.026). Our findings may suggest that the immunosuppressive effects of Hg do not affect Salmonella shedding in the ibis or that Hg burdens were too low to affect Salmonella shedding status. Further, ibis that were captured in high urbanization sites appeared to have a lower risk of Hg exposure than ibis that were captured within low urbanization sites.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on HgCN2 by Materials Project

HgCN2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgCN2 ribbons oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.11 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNO3 by Materials Project

HgNO3 crystallizes in the cubic P4_132 space group. The structure is one-dimensional and consists of four HgNO3 ribbons oriented in the (1, 1, -1) direction. Hg1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.59 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.42 Å. There are a spread of Hg–Cl bond distances ranging from 2.71–3.26 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Hg–Cl bond lengths. O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgS2(NO3)2 by Materials Project

HgSO3N2SO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfur trioxide molecules, and four HgSO3 clusters. In each HgSO3 cluster, Hg2+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 3.01 Å. S2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg(SeO3)2 by Materials Project

Ag2Hg(SeO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.89 Å. Hg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.63 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Se4+ atom to form distorted corner-sharing OAg2HgSe trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Hg2+, and one Se4+ atom. In the third O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Se4+ atom to form distorted corner-sharing OAg2HgSe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Hg2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Hg2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Hg2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Hg3S(O2F5)2 by Materials Project

Nb2Hg3S(O2F5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share a cornercorner with one SO4 tetrahedra. The Nb–O bond length is 2.10 Å. There are a spread of Nb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Hg2+, two equivalent O2-, and two equivalent F1- atoms. Both Hg–Hg bond lengths are 2.65 Å. Both Hg–O bond lengths are 3.15 Å. Both Hg–F bond lengths are 3.07 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one Hg2+, one O2-, and four F1- atoms. The Hg–O bond length is 2.36 Å. There are a spread of Hg–F bond distances ranging from 2.87–3.08 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbOF5 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one S2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Hg3S(O2F5)2 by Materials Project

Ta2Hg3S(O2F5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to one O2- and five F1- atoms to form TaOF5 octahedra that share a cornercorner with one SO4 tetrahedra. The Ta–O bond length is 2.08 Å. There are a spread of Ta–F bond distances ranging from 1.90–1.93 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Hg2+, two equivalent O2-, and two equivalent F1- atoms. Both Hg–Hg bond lengths are 2.65 Å. Both Hg–O bond lengths are 3.17 Å. Both Hg–F bond lengths are 3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one Hg2+, one O2-, and one F1- atom. The Hg–O bond length is 2.36 Å. The Hg–F bond length is 2.89 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TaOF5 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one S2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Branching ratio and γ -ray emission probabilities in the decay of the J π = 13 / 2 + isomer in 197Hg

Gamma rays following the decay of the 197 g Hg and 197 m Hg radionuclides were measured using chemically-purified sources and a planar HPGe detector. In the case of 197 m Hg, precise values of 94.68 (9)% and 5.32 (9)% were confirmed for the IT and EC branches, respectively, the latter discovered to differ significantly from previously published data. The half-lives of 197 g Hg and 197 m Hg were also measured as 64.81 (24) h and 23.82 (4) h.

197𝑔Hg↗
DOE OSTI2020

Materials Data on HgSb4C2(OF11)2 by Materials Project

HgC2Sb4(OF11)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one HgC2Sb4(OF11)2 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 6-coordinate geometry to two equivalent C4+ and four F1- atoms. Both Hg–C bond lengths are 2.11 Å. There are two shorter (2.65 Å) and two longer (2.74 Å) Hg–F bond lengths. C4+ is bonded in a distorted single-bond geometry to one Hg2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one Sb4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC6(S2N)2 by Materials Project

HgC6(NS2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HgC6(NS2)2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.45–3.44 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.44 Å. There is one shorter (1.65 Å) and one longer (1.71 Å) C–S bond length. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. N3- is bonded in a 3-coordinate geometry to three C2+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C2+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH4C2(N2Cl)2 by Materials Project

HgC2H4(N2Cl)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgC2H4(N2Cl)2 sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded to two N3- and four Cl1- atoms to form distorted edge-sharing HgN2Cl4 octahedra. There are one shorter (2.92 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.36–3.13 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. 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 two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2Hg2H2O9 by Materials Project

Cr2Hg2H2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Hg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗