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DOE OSTI2020

Materials Data on HgHClO4 by Materials Project

HgHO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two HgHO4Cl ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.11 Å. H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg and one H atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on DyHg by Materials Project

DyHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.

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Materials Data on ZrHg by Materials Project

ZrHg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Hg atoms to form a mixture of distorted face, edge, and corner-sharing ZrHg8 cuboctahedra. All Zr–Hg bond lengths are 3.11 Å. Hg is bonded to eight equivalent Zr atoms to form a mixture of distorted face, edge, and corner-sharing HgZr8 cuboctahedra.

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Materials Data on LuHg by Materials Project

LuHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

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DOE OSTI2020

Materials Data on YbHg by Materials Project

YbHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.

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Materials Data on Ti3Hg by Materials Project

HgTi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Hg atoms to form distorted TiTi8Hg4 cuboctahedra that share corners with twelve equivalent TiTi8Hg4 cuboctahedra, edges with eight equivalent HgTi12 cuboctahedra, edges with sixteen equivalent TiTi8Hg4 cuboctahedra, faces with four equivalent HgTi12 cuboctahedra, and faces with fourteen equivalent TiTi8Hg4 cuboctahedra. All Ti–Ti bond lengths are 2.93 Å. All Ti–Hg bond lengths are 2.93 Å. Hg is bonded to twelve equivalent Ti atoms to form HgTi12 cuboctahedra that share corners with twelve equivalent HgTi12 cuboctahedra, edges with twenty-four equivalent TiTi8Hg4 cuboctahedra, faces with six equivalent HgTi12 cuboctahedra, and faces with twelve equivalent TiTi8Hg4 cuboctahedra.

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Materials Data on HgPd by Materials Project

PdHg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to eight equivalent Hg atoms to form a mixture of distorted face, edge, and corner-sharing PdHg8 cuboctahedra. All Pd–Hg bond lengths are 2.90 Å. Hg is bonded to eight equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing HgPd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Hg by Materials Project

Na3Hg is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. There are six shorter (3.35 Å) and two longer (3.38 Å) Na–Na bond lengths. In the second Na site, Na is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Hg4 tetrahedra. There are one shorter (3.29 Å) and three longer (3.38 Å) Na–Hg bond lengths. Hg is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

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Materials Data on Hg3PO4 by Materials Project

Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3PO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.69 Å. In the second Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.76 Å. In the third Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.87 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom.

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Materials Data on Rb4Hg5Te13 by Materials Project

Rb4Hg5Te13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.77–4.44 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.71–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.86–4.12 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form distorted corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.82–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form HgTe4 tetrahedra that share a cornercorner with one TeRbTe5 octahedra, a cornercorner with one TeRb2Hg2Te square pyramid, and corners with four HgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Hg–Te bond distances ranging from 2.85–3.03 Å. In the third Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form HgTe4 tetrahedra that share corners with four HgTe4 tetrahedra, a cornercorner with one TeRbHg2Te2 trigonal bipyramid, and an edgeedge with one TeRbTe5 octahedra. There are a spread of Hg–Te bond distances ranging from 2.84–2.97 Å. There are ten inequivalent Te+1.08- sites. In the first Te+1.08- site, Te+1.08- is bonded to one Rb1+, two equivalent Hg2+, and two equivalent Te+1.08- atoms to form distorted TeRbHg2Te2 trigonal bipyramids that share corners with two equivalent TeRbTe5 octahedra, corners with two equivalent HgTe4 tetrahedra, and corners with two equivalent TeRbHg2Te2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. Both Te–Te bond lengths are 2.96 Å. In the second Te+1.08- site, Te+1.08- is bonded in a 5-coordinate geometry to two Rb1+ and three Hg2+ atoms. In the third Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to three Rb1+, one Hg2+, and two Te+1.08- atoms. The Te–Te bond length is 3.25 Å. In the fourth Te+1.08- site, Te+1.08- is bonded in a 7-coordinate geometry to four equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom. The Te–Te bond length is 3.17 Å. In the fifth Te+1.08- site, Te+1.08- is bonded to one Rb1+ and five Te+1.08- atoms to form distorted TeRbTe5 octahedra that share corners with two equivalent HgTe4 tetrahedra, corners with two equivalent TeRbHg2Te2 trigonal bipyramids, and edges with two equivalent HgTe4 tetrahedra. There are one shorter (2.96 Å) and two longer (3.42 Å) Te–Te bond lengths. In the sixth Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Te+1.08- atoms. Both Te–Te bond lengths are 2.85 Å. In the seventh Te+1.08- site, Te+1.08- is bonded to two equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom to form distorted TeRb2Hg2Te square pyramids that share corners with two equivalent HgTe4 tetrahedra. The Te–Te bond length is 2.79 Å. In the eighth Te+1.08- site, Te+1.08- is bonded in a 4-coordinate geometry to three Rb1+, one Hg2+, and two Te+1.08- atoms. In the ninth Te+1.08- site, Te+1.08- is bonded in a 5-coordinate geometry to four equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom. In the tenth Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Hg2+, and two Te+1.08- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.71–4.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.77–4.10 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 octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Cs1+ and two Hg2+ atoms to form distorted corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms.

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Materials Data on ScHg3 by Materials Project

ScHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing ScHg12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.25 Å) Sc–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThHg3 by Materials Project

ThHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing ThHg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.42 Å) Th–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHg3 by Materials Project

YHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing YHg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.33 Å) Y–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Y atoms.

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DOE OSTI2020

Materials Data on Hg3SO6 by Materials Project

Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 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 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.

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Materials Data on HgClO3 by Materials Project

HgO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight HgO3Cl clusters. Hg is bonded in a distorted single-bond geometry to one O atom. The Hg–O bond length is 2.25 Å. There are three 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 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on Hg3AsO4 by Materials Project

Hg3AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3AsO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first 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 2.22–2.67 Å. 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 2.23–2.76 Å. In the third 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 2.23–2.77 Å. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one As2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg9(AsO4)4 by Materials Project

Hg9(AsO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.87 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.92 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 2.27–2.60 Å. There are two inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ 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 As+3.50+ site, As+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.75 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As+3.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As+3.50+ atom.

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