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Materials Data on HgH16(Br3N2)2 by Materials Project

(NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.58–3.29 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8U3(HgS6)3 by Materials Project

Ba8U3(HgS6)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, an edgeedge with one BaS7 pentagonal bipyramid, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.14–3.36 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.41 Å. In the sixth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, an edgeedge with one BaS7 pentagonal bipyramid, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.17–3.24 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.59 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.55 Å. There are three inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to six S2- atoms to form edge-sharing US6 octahedra. There are a spread of U–S bond distances ranging from 2.59–2.72 Å. In the second U+4.67+ site, U+4.67+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent US6 octahedra and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.59–2.73 Å. In the third U+4.67+ site, U+4.67+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent US6 octahedra and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.56–2.72 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.36–3.46 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (3.28 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.35–3.33 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one U+4.67+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.67+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent U+4.67+, and two equivalent Hg2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Ba2+ and two equivalent U+4.67+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.67+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one U+4.67+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent U+4.67+, and two equivalent Hg2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent U+4.67+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+, one U+4.67+, and one Hg2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one U+4.67+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent U+4.67+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent U+4.67+, and two equivalent Hg2+ atoms. In the thirteenth S2- site, S2- is bonded to four Ba2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Hg2+ atoms. In the fifteenth S2- site, S2- is bonded to four Ba2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids. In the sixteenth S2- site, S2- is bonded to four Ba2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids. In the seventeenth S2- site, S2- is bonded to four Ba2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids. In the eighteenth S2- site, S2- is bonded to four Ba2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH16(Br3N2)2 by Materials Project

(NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.58–3.24 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SBr)2 by Materials Project

Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.48 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form a mixture of distorted edge and corner-sharing HgS2Br3 square pyramids. The corner-sharing octahedral tilt angles are 64°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.38 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.01–3.31 Å. 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+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH2C6(NCl2)2 by Materials Project

C3NHgHCl4HC3N crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 2-azonia-1,3-butadiyne molecules; four methyleneaziridine molecules; and four HgHCl4 ribbons oriented in the (1, 0, 0) direction. In each HgHCl4 ribbon, Hg2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.37–3.34 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg6(N3O13)2 by Materials Project

MgO6(Hg3O)2(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one magnesium;dihydroxide;tetrahydrate molecule, six nitric acid molecules, and two Hg3O clusters. In each Hg3O cluster, there are three 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 2.15 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. O is bonded in a trigonal planar geometry to three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO2)2 by Materials Project

Hg5(O2Cl)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first 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 a spread of Hg–Cl bond distances ranging from 2.98–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.79 Å) Hg–O bond lengths. Both Hg–Cl bond lengths are 3.38 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.32 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(BrO2)2 by Materials Project

Hg5(O2Br)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Hg–O bond lengths are 2.13 Å. There are a spread of Hg–Br bond distances ranging from 3.06–3.25 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.09 Å) and two longer (2.82 Å) Hg–O bond lengths. Both Hg–Br bond lengths are 3.39 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.34 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Hg2(Te3O8)2 by Materials Project

Hg2Cu3(Te3O8)2 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.68 Å) Hg–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.13 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+, one Hg2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+, one Hg2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgAs4(S2I)2 by Materials Project

HgAs4(S2I)2 is Indium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgAs4(S2I)2 clusters. Hg2+ is bonded in a 5-coordinate geometry to two S2- and three I1- atoms. There are one shorter (3.15 Å) and one longer (3.41 Å) Hg–S bond lengths. There are two shorter (2.66 Å) and one longer (3.81 Å) Hg–I bond lengths. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+ and two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SCl)2 by Materials Project

Hg3S2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.12 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing HgS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.37 Å) and one longer (2.45 Å) Hg–S bond lengths. All Hg–Cl bond lengths are 3.28 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Hg–S bond lengths are 2.78 Å. There are one shorter (2.45 Å) and one longer (2.55 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form distorted SHg4 trigonal pyramids that share corners with two equivalent ClHg5 square pyramids, corners with two equivalent SHg4 trigonal pyramids, and edges with two equivalent ClHg5 square pyramids. In the second S2- site, S2- is bonded in an L-shaped geometry to two Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with four equivalent ClHg5 square pyramids, corners with two equivalent SHg4 trigonal pyramids, edges with four equivalent ClHg5 square pyramids, and edges with two equivalent SHg4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(AsO4)2 by Materials Project

Hg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first 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 2.16–2.59 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 2.10–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.98 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi2(SCl4)2 by Materials Project

Hg3Bi2(SCl4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.17 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.43 Å. All Hg–Cl bond lengths are 3.32 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.23 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH16(Br3N2)2 by Materials Project

(NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are two shorter (2.55 Å) and four longer (3.24 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(BO3)2 by Materials Project

Hg3(BO3)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hg3(BO3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one Hg2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Hg(P10I)2 by Materials Project

HgAg6P20I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four P+0.30- and one I1- atom. There are a spread of Ag–P bond distances ranging from 2.54–3.20 Å. The Ag–I bond length is 3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three P+0.30- and one I1- atom. There are a spread of Ag–P bond distances ranging from 2.54–2.69 Å. The Ag–I bond length is 3.02 Å. In the third Ag1+ site, Ag1+ is bonded to four P+0.30- atoms to form AgP4 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.54–2.60 Å. In the fourth Ag1+ site, Ag1+ is bonded to four P+0.30- atoms to form AgP4 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with ten PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.55–2.60 Å. In the fifth Ag1+ site, Ag1+ is bonded to two P+0.30- and two I1- atoms to form distorted AgP2I2 tetrahedra that share corners with four PAg2P2 tetrahedra. Both Ag–P bond lengths are 2.52 Å. Both Ag–I bond lengths are 2.91 Å. In the sixth Ag1+ site, Ag1+ is bonded to four P+0.30- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.50–2.63 Å. Hg2+ is bonded in a 4-coordinate geometry to two P+0.30- and two I1- atoms. Both Hg–P bond lengths are 2.56 Å. There are one shorter (2.88 Å) and one longer (3.05 Å) Hg–I bond lengths. There are twenty inequivalent P+0.30- sites. In the first P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra, a cornercorner with one IAg3Hg tetrahedra, and corners with four PAgP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.20–2.25 Å. In the second P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra, a cornercorner with one IAg3Hg tetrahedra, and corners with four PAgP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.20–2.25 Å. In the third P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. There are one shorter (2.20 Å) and two longer (2.22 Å) P–P bond lengths. In the fourth P+0.30- site, P+0.30- is bonded in a trigonal non-coplanar geometry to three P+0.30- atoms. There are a spread of P–P bond distances ranging from 2.21–2.23 Å. In the fifth P+0.30- site, P+0.30- is bonded to one Ag1+, one Hg2+, and two P+0.30- atoms to form PAgHgP2 tetrahedra that share corners with two AgP4 tetrahedra, corners with two equivalent IAg3Hg tetrahedra, and corners with five PAgP3 tetrahedra. The P–P bond length is 2.22 Å. In the sixth P+0.30- site, P+0.30- is bonded to one Ag1+, one Hg2+, and two P+0.30- atoms to form PAgHgP2 tetrahedra that share corners with two AgP4 tetrahedra, corners with two equivalent IAg3Hg tetrahedra, and corners with six PAg2P2 tetrahedra. The P–P bond length is 2.22 Å. In the seventh P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share corners with three AgP4 tetrahedra and corners with seven PAgP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.18–2.28 Å. In the eighth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share corners with four AgP4 tetrahedra and corners with five PAg2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.22 Å) P–P bond lengths. In the ninth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one AgP2I2 tetrahedra, a cornercorner with one IAg3Hg tetrahedra, and corners with eight PAgP3 tetrahedra. In the tenth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one IAg3Hg tetrahedra, corners with two AgP2I2 tetrahedra, and corners with seven PAgP3 tetrahedra. In the eleventh P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form corner-sharing PAgP3 tetrahedra. The P–P bond length is 2.29 Å. In the twelfth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with six PAg2P2 tetrahedra. The P–P bond length is 2.28 Å. In the thirteenth P+0.30- site, P+0.30- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three P+0.30- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) P–P bond lengths. In the fourteenth P+0.30- site, P+0.30- is bonded in a distorted trigonal non-coplanar geometry to three P+0.30- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the fifteenth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with nine PAgP3 tetrahedra. The P–P bond length is 2.18 Å. In the sixteenth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. The P–P bond length is 2.20 Å. In the seventeenth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with nine PAgP3 tetrahedra. In the eighteenth P+0.30- site, P+0.30- is bonded in a trigonal non-coplanar geometry to three P+0.30- atoms. In the nineteenth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one IAg3Hg tetrahedra, corners with three AgP4 tetrahedra, and corners with six PAgP3 tetrahedra. In the twentieth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share a cornercorner with one IAg3Hg tetrahedra, corners with three AgP4 tetrahedra, and corners with six PAg2P2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ag1+ and one Hg2+ atom. In the second I1- site, I1- is bonded to three Ag1+ and one Hg2+ atom to form distorted IAg3Hg tetrahedra that share corners with ten PAg2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH12C2(Br2N3)2 by Materials Project

HgBr4(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four HgBr4 clusters. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.74 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPb2(ClO)2 by Materials Project

HgPb2(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.08 Å. All Hg–Cl bond lengths are 3.06 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.34–3.47 Å. O2- is bonded to one Hg2+ and three equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OHgPb3 tetrahedra. Cl1- is bonded in a 7-coordinate geometry to two equivalent Hg2+ and five equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗