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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↗
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Materials Data on Hg3SbAsS3 by Materials Project

Hg3SbAsS3 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 one As3- and four S2- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and four S2- atoms to form distorted corner-sharing HgAsS4 square pyramids. The Hg–As bond length is 2.55 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.54 Å. The Hg–S bond length is 2.45 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.55 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to five Hg2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NiHg4 by Materials Project

NiHg4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ni–Hg bond lengths are 2.68 Å. Hg is bonded in a distorted linear geometry to two equivalent Ni and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Hg2SeO3 by Materials Project

Hg2SeO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and five O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.13 Å. In the second Hg1+ site, Hg1+ is bonded in a 5-coordinate geometry to one Hg1+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.27–2.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Hg1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg3AsO4 by Materials Project

Hg3AsO4 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 1-coordinate geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.76 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.56 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.69 Å) Hg–O bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.76 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As2+ site, As2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one As2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one As2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one As2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one As2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one As2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg3PClO4 by Materials Project

Hg3PO4Cl crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg+1.33+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Hg–O bond distances ranging from 2.29–2.88 Å. The Hg–Cl bond length is 2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.53 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Hg+1.33+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg+1.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hg4AsI5 by Materials Project

Hg4AsI5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg4AsI5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.74 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.67 Å. In the third Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.69 Å. As3- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlHg2SbCl4 by Materials Project

Hg2AlSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.76 Å. There are two shorter (3.30 Å) and two longer (3.45 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent AlCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.27–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.31 Å) and two longer (3.41 Å) Hg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg2 by Materials Project

SrHg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.48–3.66 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3C2(N2Cl)2 by Materials Project

Hg3C2(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three N3- and three Cl1- atoms. There are a spread of Hg–N bond distances ranging from 2.18–3.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Hg–N bond lengths. There are one shorter (2.72 Å) and one longer (2.99 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and three Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.94–3.32 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 (1.21 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbHg2 by Materials Project

YbHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Hg atoms to form a mixture of edge and face-sharing YbHg12 cuboctahedra. All Yb–Hg bond lengths are 3.38 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaHg2SbCl4 by Materials Project

Hg2GaSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent GaCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.25–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent GaCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.25 Å) and two longer (3.43 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent GaCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) Hg–Cl bond lengths. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–69°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TlHg3Sb2Br3 by Materials Project

Hg3TlSb2Br3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and three Br1- atoms to form distorted HgSb2Br3 trigonal bipyramids that share corners with two equivalent TlBr6 octahedra, corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, and edges with two equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 66–99°. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and two longer (3.46 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four Br1- atoms to form HgSb2Br4 octahedra that share corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2Br3 trigonal bipyramids, and edges with four equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. Both Hg–Sb bond lengths are 2.75 Å. All Hg–Br bond lengths are 3.45 Å. Tl1+ is bonded to six Br1- atoms to form distorted TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, edges with four equivalent HgSb2Br4 octahedra, and edges with two equivalent HgSb2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–Br bond distances ranging from 3.19–3.66 Å. Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2Br4 octahedra, corners with six BrTl2Hg3 square pyramids, corners with three equivalent SbHg3Sb tetrahedra, a cornercorner with one HgSb2Br3 trigonal bipyramid, and corners with three equivalent BrTl2Hg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. The Sb–Sb bond length is 2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with three equivalent BrTl2Hg3 trigonal bipyramids, edges with two equivalent BrTl2Hg3 square pyramids, and an edgeedge with one BrTl2Hg3 trigonal bipyramid. In the second Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 trigonal bipyramids that share corners with three equivalent BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with four equivalent BrTl2Hg3 trigonal bipyramids, and edges with five BrTl2Hg3 square pyramids. In the third Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, edges with two equivalent BrTl2Hg3 square pyramids, and edges with four equivalent BrTl2Hg3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on CsHg2 by Materials Project

CsHg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.90–4.22 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Cs and four equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.20–3.41 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2Hg2F11 by Materials Project

Ta2Hg2F11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.09 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and three F1- atoms. The Hg–Hg bond length is 2.74 Å. There are a spread of Hg–F bond distances ranging from 2.81–2.96 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.68 Å. Both Hg–F bond lengths are 3.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg3As2Cl3 by Materials Project

Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. Both Hg–Cl bond lengths are 2.84 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four equivalent HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. Both Hg–As bond lengths are 2.58 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Hg–Cl bond lengths. Tl1+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and edges with four equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Tl–Cl bond distances ranging from 3.03–3.40 Å. As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. The As–As bond length is 2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH12(ClO7)2 by Materials Project

Hg(H2O)6(ClO4)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one Hg(H2O)6 cluster. In each ClO4 cluster, there are two 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the Hg(H2O)6 cluster, Hg is bonded in an octahedral geometry to six equivalent O atoms. All Hg–O bond lengths are 2.40 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Hg and two equivalent H atoms.

36 MATERIALS SCIENCE↗