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Materials Data on Hg2PCl2 by Materials Project

Hg2PCl2 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 in a 8-coordinate geometry to two equivalent P2- and six Cl1- atoms. Both Hg–P bond lengths are 2.48 Å. There are two shorter (3.26 Å) and four longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one P2- and five Cl1- atoms. The Hg–P bond length is 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.47–3.31 Å. P2- is bonded to three Hg2+ and one P2- atom to form corner-sharing PHg3P tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Hg2+ atoms.

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Materials Data on Hg2SeO5 by Materials Project

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

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Materials Data on Hg4As2O7 by Materials Project

Hg4As2O7 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 in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.31–2.98 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.84 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.

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Materials Data on Hg4OF6 by Materials Project

Hg4OF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one O2- and seven F1- atoms. The Hg–O bond length is 2.22 Å. There are a spread of Hg–F bond distances ranging from 2.32–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Hg–O bond length is 2.15 Å. There are three shorter (2.33 Å) and three longer (2.87 Å) Hg–F bond lengths. O2- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to five Hg2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

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Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. The Hg–Br bond length is 3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. The Hg–Br bond length is 3.43 Å. Sn2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing SnSBr3 trigonal pyramids. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.68–3.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.

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Materials Data on ZrHg3(SCl3)2 by Materials Project

ZrHg3(SCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are four shorter (2.49 Å) and two longer (2.51 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.39 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Hg–Cl bond lengths. 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 single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

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Materials Data on SrHg2(ClO)2 by Materials Project

SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are a spread of Sr–Cl bond distances ranging from 2.97–3.31 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are two shorter (2.12 Å) and one longer (2.60 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.12–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.09 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Hg2+ atoms to form distorted corner-sharing OSr2Hg2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Hg2+ atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent OSr2Hg2 tetrahedra and an edgeedge with one OSrHg3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two equivalent Sr2+ and five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hg2+ atoms.

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Materials Data on CuHgSBr by Materials Project

CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.43 Å) and one longer (3.27 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.27 Å. There are one shorter (2.49 Å) and one longer (2.69 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, edges with two equivalent CuS2Br2 tetrahedra, and edges with two equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. There are two shorter (3.21 Å) and two longer (3.39 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 3.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cu1+ and four equivalent Hg2+ atoms.

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Materials Data on CuHgSBr by Materials Project

CuHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.46 Å) and one longer (2.91 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.29 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms.

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Materials Data on HgO by Materials Project

HgO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms.

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Materials Data on AgHgSI by Materials Project

AgHgSI crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two I1- atoms. Both Ag–S bond lengths are 2.57 Å. There are one shorter (2.84 Å) and one longer (3.18 Å) Ag–I bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.85 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Hg–S bond lengths are 2.43 Å. All Hg–I bond lengths are 3.51 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent Ag1+ and six Hg2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms.

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Materials Data on AgHgSBr by Materials Project

AgHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted AgS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent AgS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Both Ag–S bond lengths are 2.55 Å. There are one shorter (2.73 Å) and one longer (3.00 Å) Ag–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.42 Å. Both Hg–Br bond lengths are 3.16 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent AgS2Br2 tetrahedra, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Both Hg–S bond lengths are 2.41 Å. All Hg–Br bond lengths are 3.43 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four equivalent Hg2+ atoms.

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Materials Data on Hg2TeBr3 by Materials Project

Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1- atoms.

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Materials Data on SnHg6(As2Br3)2 by Materials Project

Hg6Sn(As2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.61 Å. There are a spread of Hg–Br bond distances ranging from 2.98–3.53 Å. Sn4+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are three shorter (2.82 Å) and three longer (3.35 Å) Sn–Br bond lengths. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. In the third As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the fourth As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom.

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Materials Data on KHgC2 by Materials Project

KC2Hg crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Hg sheets oriented in the (0, 0, 1) direction and four KC2 sheets oriented in the (0, 0, 1) direction. In each Hg sheet, Hg1+ is bonded in a trigonal planar geometry to three equivalent Hg1+ atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Hg–Hg bond lengths. In each KC2 sheet, K1+ is bonded in a distorted square co-planar geometry to four equivalent C1- atoms. All K–C bond lengths are 3.21 Å. C1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent C1- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) C–C bond length.

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Materials Data on UHg3(TeCl3)2 by Materials Project

UHg3(TeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are two shorter (2.62 Å) and four longer (2.64 Å) U–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. Both Hg–Te bond lengths are 2.72 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.42 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four equivalent HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Cl bond lengths. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two Cl1- atoms. There are one shorter (3.85 Å) and one longer (3.92 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+, two equivalent Hg2+, and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+, two Hg2+, and one Te2- atom.

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DOE OSTI2020

Materials Data on CuHgSeBr by Materials Project

CuHgSeBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two Br1- atoms to form CuSe2Br2 tetrahedra that share corners with two equivalent HgSe2Br4 octahedra, corners with two equivalent CuSe2Br2 tetrahedra, edges with two equivalent HgSe2Br4 octahedra, and an edgeedge with one CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–Se bond lengths are 2.41 Å. There are one shorter (2.47 Å) and one longer (2.63 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four equivalent Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with four equivalent CuSe2Br2 tetrahedra, edges with four equivalent HgSe2Br4 octahedra, and edges with four equivalent CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 22°. Both Hg–Se bond lengths are 2.55 Å. All Hg–Br bond lengths are 3.43 Å. Se2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SeCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SeBr3)2 by Materials Project

ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗