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DOE OSTI2020

Materials Data on Hg3S2ICl by Materials Project

Hg3S2ICl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.46 Å. Both Hg–I bond lengths are 3.61 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2-, three I1-, and one Cl1- atom to form distorted HgS2I3Cl octahedra that share corners with four equivalent HgS2I2Cl2 octahedra and an edgeedge with one HgS2I3Cl octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.24 Å) and two longer (3.62 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.20 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms to form distorted HgS2I2Cl2 octahedra that share corners with four equivalent HgS2I3Cl octahedra and edges with two equivalent HgS2I2Cl2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.43 Å. Both Hg–I bond lengths are 3.34 Å. Both Hg–Cl bond lengths are 3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are one shorter (3.08 Å) and one longer (3.25 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one I1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.48 Å. The Hg–I bond length is 3.36 Å. There are one shorter (2.74 Å) and one longer (3.39 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one I1- atom. The S–I bond length is 4.00 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ and two equivalent S2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SbF6 by Materials Project

Hg2SbF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.89 Å) and two longer (2.95 Å) Hg–F bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.86 Å) and two longer (2.94 Å) Hg–F bond lengths. Sb3+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg+1.50+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Hg+1.50+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg+1.50+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg+1.50+ and one Sb3+ atom. Both F–Hg bond lengths are 2.94 Å. The F–Sb bond length is 1.92 Å. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg+1.50+ and one Sb3+ atom. Both F–Hg bond lengths are 2.89 Å. The F–Sb bond length is 1.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg6(Sb2I3)2 by Materials Project

Hg6Cd(Sb2I3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb2- and four I1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.88 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three I1- atoms. Both Hg–Sb bond lengths are 2.80 Å. There are two shorter (3.21 Å) and one longer (3.84 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded to two Sb2- and three I1- atoms to form distorted HgSb2I3 trigonal bipyramids that share corners with five HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, and corners with two SbHg3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 3–81°. There are one shorter (2.79 Å) and one longer (2.80 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 2.99–3.58 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four I1- atoms to form HgSb2I4 octahedra that share corners with two equivalent HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and edges with two equivalent HgSb2I4 octahedra. The corner-sharing octahedral tilt angles are 78°. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.31 Å) and two longer (3.56 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 2.96–3.62 Å. In the sixth Hg2+ site, Hg2+ is bonded to two Sb2- and four I1- atoms to form HgSb2I4 octahedra that share a cornercorner with one HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, corners with two SbHg3Sb tetrahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and an edgeedge with one HgSb2I4 octahedra. The corner-sharing octahedral tilt angles are 78°. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 3.51–3.79 Å. In the seventh Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four I1- atoms to form HgSb2I4 octahedra that share corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2I3 trigonal bipyramids, and edges with two equivalent CdI4 tetrahedra. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.69 Å) and two longer (3.72 Å) Hg–I bond lengths. Cd2+ is bonded to four I1- atoms to form CdI4 tetrahedra that share corners with three HgSb2I4 octahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and an edgeedge with one HgSb2I4 octahedra. The corner-sharing octahedra tilt angles range from 63–93°. There are a spread of Cd–I bond distances ranging from 2.83–2.88 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with three SbHg3Sb tetrahedra and a cornercorner with one HgSb2I3 trigonal bipyramid. The Sb–Sb bond length is 2.93 Å. In the second Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with two HgSb2I4 octahedra and corners with three SbHg3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. The Sb–Sb bond length is 2.97 Å. In the third Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2I4 octahedra and corners with three SbHg3Sb tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Sb–Sb bond length is 2.93 Å. In the fourth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2I4 octahedra, corners with three SbHg3Sb tetrahedra, and a cornercorner with one HgSb2I3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. The Sb–Sb bond length is 2.90 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Hg2+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ and one Cd2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.14–3.25 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Mg and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.27 Å. In the second Hg site, Hg is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi by Materials Project

Hg3Bi is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to eight Hg and four equivalent Bi atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent BiHg12 cuboctahedra, corners with fourteen HgHg8Bi4 cuboctahedra, edges with six equivalent BiHg12 cuboctahedra, edges with twelve HgHg8Bi4 cuboctahedra, faces with four equivalent BiHg12 cuboctahedra, and faces with sixteen HgHg8Bi4 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.34–3.40 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Hg–Bi bond lengths. In the second Hg site, Hg is bonded to eight Hg and four equivalent Bi atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent BiHg12 cuboctahedra, corners with fourteen HgHg8Bi4 cuboctahedra, edges with six equivalent BiHg12 cuboctahedra, edges with twelve HgHg8Bi4 cuboctahedra, faces with four equivalent BiHg12 cuboctahedra, and faces with sixteen HgHg8Bi4 cuboctahedra. Both Hg–Hg bond lengths are 3.37 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Hg–Bi bond lengths. Bi is bonded to twelve Hg atoms to form BiHg12 cuboctahedra that share corners with six equivalent BiHg12 cuboctahedra, corners with twelve HgHg8Bi4 cuboctahedra, edges with eighteen HgHg8Bi4 cuboctahedra, faces with eight equivalent BiHg12 cuboctahedra, and faces with twelve HgHg8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(TlHg)2 by Materials Project

Sr(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Hg and four equivalent Tl atoms. There are a spread of Sr–Hg bond distances ranging from 3.58–3.70 Å. All Sr–Tl bond lengths are 3.65 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to four equivalent Sr, three Hg, and two equivalent Tl atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.17 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Sr, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.14 Å. Tl is bonded in a 2-coordinate geometry to two equivalent Sr, two Hg, and five equivalent Tl atoms. There are one shorter (3.20 Å) and four longer (3.38 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Hg2OCl ribbons oriented in the (1, 0, 1) direction. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.05 Å. Both Hg–Cl bond lengths are 3.01 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. Cl1- is bonded in a 1-coordinate geometry to two Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Hg by Materials Project

Mg16HgAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Hg, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. The Mg–Hg bond length is 3.45 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.16 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Hg, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.37 Å. The Mg–Hg bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.18 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.12–3.28 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Hg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. The Mg–Hg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.18 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.25 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, one Hg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Hg bond length is 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.21 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Hg, and five Al atoms. The Mg–Mg bond length is 3.17 Å. The Mg–Hg bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.21 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.14 Å. Hg is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.86 Å) and two longer (2.97 Å) Hg–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Hg, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.74 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Hg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.79 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mercury methylation potential and bioavailability in the sediments of two distinct aquatic systems

Here, this study explored mercury (Hg) methylation potential in two distinct aquatic systems. Fourmile Creek (FMC) was historically polluted with Hg effluents from groundwater as it is a typical gaining stream, where organic matter and microorganisms in streambed are continuously winnowed. The H02 constructed wetland only receives atmospheric Hg and is rich in organic matter and microorganisms. Both systems receive Hg from atmospheric deposition now. Surface sediments were collected from FMC and H02, spiked with inorganic Hg, and cultivated in an anaerobic chamber to stimulate microbial Hg methylation reactions. Total mercury (THg) and methylmercury (MeHg) concentrations were measured at each spiking stage. Mercury methylation potential (MMP, %MeHg in THg) and Hg bioavailability were assessed with the deployment of diffusive gradients in thin films (DGTs). During the methylation process and at the same incubation stage, FMC sediment showed faster increasing rates of %MeHg and higher MeHg concentrations than H02, demonstrating a stronger MMP in the FMC sediment. Similarly, higher Hg bioavailability was observed in FMC sediment compared to the H02 as indicated by DGT-Hg concentrations. In conclusion, the H02 wetland with high levels of organic matter and microorganisms presented low MMP. But the Fourmile Creek as a gaining stream and a historical site of Hg pollution showed strong MMP and high Hg bioavailability. A related study on microbial community activities characterized the microorganisms between FMC and H02, which is attributed to be the main reason for their different methylation capabilities. Our study further brought up the considerations on remediated sites from Hg contamination: Hg bioaccumulation and biomagnification can still be elevated and higher than the surrounding environment due to lagged changes in microbial community structures. This study supported the sustainable ecological modifications of legacy Hg contamination and raised the necessity of long-term monitoring actions even after executing a remediation plan.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Mercury Accumulation in a Stream Ecosystem: Linking Labile Mercury in Sediment Porewaters to Bioaccumulative Mercury in Trophic Webs

Mercury (Hg) deposition and accumulation in the abiotic and biotic environments of a stream ecosystem were studied. This study aimed to link labile Hg in porewater to bioaccumulative Hg in biota. Sediment cores, porewaters, and biota were sampled from four sites along the Fourmile Branch (SC, USA) and measured for total Hg (THg) and methyl-Hg (MHg) concentrations. Water quality parameters were also measured at the sediment–water interface (SWI) to model the Hg speciation. In general, Hg concentrations in porewaters and bulk sediment were relatively high, and most of the sediment Hg was in the solid phase as non-labile species. Surface sediment presented higher Hg concentrations than the medium and bottom layers. Mercury methylation and MHg production in the sediment was primarily influenced by sulfate levels, since positive correlations were observed between sulfate and Hg in the porewaters. The majority of Hg species at the SWI were in non-labile form, and the dominant labile Hg species was complexed with dissolved organic carbon. MHg concentrations in the aquatic food web biomagnified with trophic levels (biofilm, invertebrates, and fish), increasing by 3.31 times per trophic level. Based on the derived data, a modified MHg magnification model was established to estimate the Hg bioaccumulation at any trophic level using Hg concentrations in the abiotic environment (i.e., porewater).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on KHg by Materials Project

KHg is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.61–4.08 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of K–Hg bond distances ranging from 3.65–3.94 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to seven K and two equivalent Hg atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuHg2 by Materials Project

CuHg2Ti crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Ti–Cu bond lengths are 2.86 Å. There are four shorter (2.86 Å) and six longer (3.30 Å) Ti–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.86 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ti and four equivalent Hg atoms to form distorted edge-sharing HgTi4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.86 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Ti, four equivalent Cu, and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCuHg2 by Materials Project

HfCuHg2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Hf–Cu bond lengths are 2.91 Å. There are four shorter (2.91 Å) and six longer (3.36 Å) Hf–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.91 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Hf and four equivalent Hg atoms to form distorted edge-sharing HgHf4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.91 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Hf, four equivalent Cu, and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCuHg2 by Materials Project

ZrCuHg2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Zr–Cu bond lengths are 2.93 Å. There are four shorter (2.93 Å) and six longer (3.38 Å) Zr–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.93 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Zr and four equivalent Hg atoms to form distorted edge-sharing HgZr4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.93 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Zr, four equivalent Cu, and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Hg5 by Materials Project

Mn2Hg5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded to two equivalent Mn and ten Hg atoms to form a mixture of distorted corner, edge, and face-sharing MnMn2Hg10 cuboctahedra. Both Mn–Mn bond lengths are 3.02 Å. There are six shorter (2.97 Å) and four longer (3.10 Å) Mn–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Mn and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.29 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Mn and six Hg atoms. Both Hg–Hg bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5Pd2 by Materials Project

Pd2Hg5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pd is bonded to two equivalent Pd and ten Hg atoms to form a mixture of edge, corner, and face-sharing PdHg10Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–Hg bond distances ranging from 2.95–3.08 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Pd and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.25 Å. In the second Hg site, Hg is bonded in a distorted q6 geometry to four equivalent Pd and six Hg atoms. Both Hg–Hg bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Hg7 by Materials Project

K2Hg7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of K–Hg bond distances ranging from 3.73–3.82 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted octahedral geometry to six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the second Hg site, Hg is bonded in a 9-coordinate geometry to four equivalent K and five Hg atoms. There are two shorter (3.15 Å) and two longer (3.24 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg7 by Materials Project

Rb2Hg7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are nine shorter (3.84 Å) and three longer (3.97 Å) Rb–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. All Hg–Hg bond lengths are 3.22 Å. In the second Hg site, Hg is bonded in a 9-coordinate geometry to four equivalent Rb and five Hg atoms. There are two shorter (3.16 Å) and two longer (3.33 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗