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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fine structure in the α decay of $^{179}$Hg and $^{177}$Au

Abstract The$$\upalpha $$ α -decay fine structure of$$^{179}$$ 179 Hg and$$^{177}$$ 177 Au was studied by means of decay spectroscopy. Two experiments were performed at the Accelerator Laboratory of the University of Jyväskylä (JYFL), Finland, utilizing the recoil separator RITU and a digital data acquisition system. The heavy-ion induced fusion-evaporation reactions$$^{82}_{36}$$ 36 82 Kr + $$^{100}_{44}$$ 44 100 Ru and$$^{88}_{38}$$ 38 88 Kr + $$^{92}_{42}$$ 42 92 Mo were used to produce the$$^{179}$$ 179 Hg and$$^{177}$$ 177 Au nuclei, respectively. Studying the evaporation residues (ER, recoils)-$$\alpha _1$$ α 1 -$$\alpha _2$$ α 2 correlations and$$\upalpha $$ α -$$\gamma $$ γ coincidences, a new$$\upalpha $$ α decay with E$$_\alpha $$ α = 6156(10) keV was observed from$$^{179}$$ 179 Hg. This decay populates the (9/2$$^-$$ - ) excited state at an excitation energy of 131.3(5) keV in$$^{175}$$ 175 Pt. The internal conversion coefficient for the 131.3(5) keV transition de-exciting this state was measured for the first time. Regarding the$$^{177}$$ 177 Au nucleus, a new$$\upalpha $$ α decay with E$$_\alpha $$ α = 5998(9) keV was observed to populate the 156.1(6) keV excited state in$$^{173}$$ 173 Ir. Two de-excitation paths were observed from this excited state. Moreover, a new 215.7(13) keV transition was observed to depopulate the 424.4(13) keV excited state in$$^{173}$$ 173 Ir. Properties of the$$^{179}$$ 179 Hg and$$^{177}$$ 177 Au$$\upalpha $$ α decays were examined in a framework of reduced widths and hindrance factors. For clarity and simplicity, the spin and parity assignments (e.g.$$J^{\pi }$$ J π ) are presented without brackets throughout the text.

Physics↗
DOE OSTI2020

Materials Data on Si(HgO2)2 by Materials Project

Si(HgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.82 Å. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Hg2H2Se2O11 by Materials Project

Hg2Zn2H2Se2O11 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.76 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent SeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC6(IN2)2 by Materials Project

HgI2(C3N2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four mercury diiodide molecules and four methenamine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3H4S2O11 by Materials Project

Hg3H2(SO5)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3H2(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3H2(SO5)2 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.22–2.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Hg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg2(TeO4)3 by Materials Project

Ag2Hg2(TeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.89 Å. Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.85 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.96–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Hg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Hg2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Hg2+, and two equivalent Te6+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Te6+ atom to form distorted corner-sharing OAg2HgTe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2Sn(SBr)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.40 Å) Hg–S bond lengths. The Hg–Br bond length is 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two equivalent S2- and one Br1- atom. There are one shorter (3.53 Å) and one longer (3.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.69 Å. Sn2+ is bonded in a tetrahedral geometry to two S2- and two Br1- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Sn–S bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Sn–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHg7S6Cl5 by Materials Project

Hg7InS6Cl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.34 Å) and two longer (3.44 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are one shorter (2.41 Å) and one longer (2.42 Å) Hg–S bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.13–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to three S2- and three Cl1- atoms to form distorted HgS3Cl3 octahedra that share corners with two equivalent HgS2Cl4 octahedra and corners with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Hg–S bond distances ranging from 2.40–3.23 Å. There are a spread of Hg–Cl bond distances ranging from 3.00–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are one shorter (3.19 Å) and one longer (3.28 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.62 Å. There are one shorter (3.30 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Hg–S bond distances ranging from 2.42–3.30 Å. The Hg–Cl bond length is 2.84 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.43–2.77 Å. There are one shorter (3.18 Å) and one longer (3.45 Å) Hg–Cl bond lengths. In the eighth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.40 Å. In3+ is bonded to two S2- and four Cl1- atoms to form InS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are one shorter (2.66 Å) and one longer (2.76 Å) In–S bond lengths. There are a spread of In–Cl bond distances ranging from 2.51–2.57 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one In3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SeO5 by Materials Project

Hg2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.09–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.72 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.81 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfHg3(SeCl3)2 by Materials Project

HfHg3(SeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with twelve HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are four shorter (2.46 Å) and two longer (2.47 Å) Hf–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent HfCl6 octahedra and edges with four HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.23–3.35 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form HgSe2Cl4 octahedra that share corners with four equivalent HfCl6 octahedra and edges with four equivalent HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. Both Hg–Se bond lengths are 2.57 Å. There are two shorter (3.13 Å) and two longer (3.16 Å) Hg–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate 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 two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Hg2H2S2O11 by Materials Project

Hg2Zn2H2S2O11 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Hg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.08–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN4(ClO3)2 by Materials Project

HgCl2N2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four mercuric chloride molecules, and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Pt(NCl4)2 by Materials Project

Pt(NCl)2(HgCl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cis-diaminedichloroplatinum molecules and twelve mercuric chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Cl4O by Materials Project

Hg3OCl4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.34–3.15 Å. O2- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBrCl by Materials Project

HgClBr is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four bromo(chloro)mercury molecules. Hg2+ is bonded in a 2-coordinate geometry to one Br1- and one Cl1- atom. The Hg–Br bond length is 2.46 Å. The Hg–Cl bond length is 2.35 Å. Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfHg4(PCl3)2 by Materials Project

HfHg4(PCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent HgP2Cl4 octahedra and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–Cl bond distances ranging from 2.45–2.50 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with two equivalent HfCl6 octahedra, an edgeedge with one HfCl6 octahedra, and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.14–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.26–3.52 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.11–3.45 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two P3- and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–P bond lengths. There are one shorter (3.27 Å) and one longer (3.47 Å) Hg–Cl bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two 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 two Hg2+ atoms. 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 distorted single-bond geometry to one Hf4+ and four Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 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 distorted T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. The Hg–Br bond length is 3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. The Hg–Br bond length is 3.43 Å. Sn2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing SnSBr3 trigonal pyramids. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.68–3.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO5)2 by Materials Project

Hg3O2(ClO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four Hg3O2 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Hg3O2 cluster, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.13 Å. In the second Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 1.97 Å. O is bonded in a bent 120 degrees geometry to two Hg atoms.

36 MATERIALS SCIENCE↗