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DOE OSTI2020

Materials Data on Ca3Hg2 by Materials Project

Ca3Hg2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Hg atoms. All Ca–Hg bond lengths are 3.33 Å. In the second Ca site, Ca is bonded to six equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing CaHg6 pentagonal pyramids. There are two shorter (3.22 Å) and four longer (3.31 Å) Ca–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Ca atoms.

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Materials Data on Mg5Hg3 by Materials Project

Mg5Hg3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.85–3.14 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. All Mg–Hg bond lengths are 2.98 Å. Hg is bonded in a 9-coordinate geometry to nine Mg atoms.

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Materials Data on BaSnHg by Materials Project

BaHgSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Hg and six equivalent Sn atoms to form a mixture of edge and face-sharing BaSn6Hg6 cuboctahedra. All Ba–Hg bond lengths are 3.78 Å. All Ba–Sn bond lengths are 3.78 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Sn atoms. All Hg–Sn bond lengths are 2.89 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Hg atoms.

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Materials Data on Sr3Hg2 by Materials Project

Sr3Hg2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a square co-planar geometry to four equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 Å. In the second Sr site, Sr is bonded to six equivalent Hg atoms to form a mixture of distorted face, edge, and corner-sharing SrHg6 pentagonal pyramids. There are two shorter (3.46 Å) and four longer (3.53 Å) Sr–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Sr atoms.

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Materials Data on Li3Hg by Materials Project

Li3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Hg atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Hg4 tetrahedra. All Li–Li bond lengths are 2.84 Å. All Li–Hg bond lengths are 2.84 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Hg atoms. All Li–Hg bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to fourteen Li atoms.

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Materials Data on CaHgPb by Materials Project

CaHgPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Hg and six equivalent Pb atoms to form a mixture of edge and face-sharing CaHg6Pb6 cuboctahedra. All Ca–Hg bond lengths are 3.52 Å. All Ca–Pb bond lengths are 3.52 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Pb atoms. All Hg–Pb bond lengths are 2.97 Å. Pb is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Hg atoms.

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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.

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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.

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Materials Data on NaHg by Materials Project

NaHg is alpha iridium vanadium-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.23–3.29 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.18–3.44 Å. Hg is bonded in a 8-coordinate geometry to eight Na atoms.

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Materials Data on Mg2Hg by Materials Project

Mg2Hg is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.97–3.16 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five equivalent Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.91–3.35 Å. Hg is bonded in a 10-coordinate geometry to ten Mg atoms.

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Materials Data on PrCdHg2 by Materials Project

PrHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.20 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.

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Materials Data on CaAgHg2 by Materials Project

CaAgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Hg atoms. All Ca–Ag bond lengths are 3.61 Å. All Ca–Hg bond lengths are 3.13 Å. Ag is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.13 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ag atoms.

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Materials Data on Hg6Cl3O2 by Materials Project

Hg6O2Cl3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Hg+1.17+ is bonded in a distorted single-bond geometry to one O2- and three equivalent Cl1- atoms. The Hg–O bond length is 2.17 Å. There are a spread of Hg–Cl bond distances ranging from 3.04–3.19 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Hg+1.17+ atoms. Cl1- is bonded to six equivalent Hg+1.17+ atoms to form a mixture of distorted edge and corner-sharing ClHg6 octahedra. The corner-sharing octahedral tilt angles are 36°.

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Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the orthorhombic Aea2 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 six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.82 Å. In the second 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 2.20–2.68 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 2.33–2.91 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 2.35–2.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.13 Å. In the fourth Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two equivalent Te5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te5+ atom.

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Materials Data on Hg2C2N2O by Materials Project

Hg2C2N2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one C2+, four N3-, and one O2- atom to form distorted HgCN4O octahedra that share corners with three equivalent HgCO3 tetrahedra and edges with two equivalent HgCN4O octahedra. The Hg–C bond length is 2.04 Å. There are two shorter (2.97 Å) and two longer (3.06 Å) Hg–N bond lengths. The Hg–O bond length is 2.05 Å. In the second Hg2+ site, Hg2+ is bonded to one C2+ and three equivalent O2- atoms to form distorted HgCO3 tetrahedra that share corners with three equivalent HgCN4O octahedra, corners with two equivalent HgCO3 tetrahedra, and edges with two equivalent HgCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 61–70°. The Hg–C bond length is 2.04 Å. There are one shorter (2.08 Å) and two longer (2.65 Å) Hg–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two equivalent Hg2+ and one C2+ atom. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.

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Materials Data on K3Hg3S2Cl5O6 by Materials Project

K3Hg3S2O6Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. The K–Cl bond length is 3.44 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.85 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.51 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hg–Cl bond distances ranging from 2.36–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.47–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.46 Å. There are a spread of Hg–Cl bond distances ranging from 2.49–3.40 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and three Hg2+ atoms.

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Materials Data on YbHgPb by Materials Project

YbHgPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to six equivalent Hg and six equivalent Pb atoms to form a mixture of face and edge-sharing YbHg6Pb6 cuboctahedra. All Yb–Hg bond lengths are 3.49 Å. All Yb–Pb bond lengths are 3.49 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pb atoms. All Hg–Pb bond lengths are 2.96 Å. Pb is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Hg atoms.

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Materials Data on AcTlHg2 by Materials Project

AcHg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ac–Hg bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Tl atoms. All Hg–Tl bond lengths are 3.36 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.

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