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Materials Data on Si(Hg2Se3)2 by Materials Project

Hg4SiSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.71–3.49 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.66–2.83 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.85 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.84 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six HgSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.31 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Hg2+ atoms to form distorted corner-sharing SeHg4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.

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Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.47 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.80 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 pentagonal pyramids that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hg–O bond distances ranging from 2.32–2.51 Å. There are three inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.95 Å) and four longer (1.98 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.94–2.00 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 1.93–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to 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 distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te5+ atom.

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Materials Data on InHg by Materials Project

In(Hg) is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a 6-coordinate geometry to six equivalent In atoms. All Hg–In bond lengths are 3.13 Å. In is bonded in a 6-coordinate geometry to six equivalent Hg atoms.

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Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 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 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.42 Å. There are a spread of Hg–Cl bond distances ranging from 2.71–3.26 Å. In the second 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 two shorter (3.07 Å) and two longer (3.08 Å) Hg–Cl bond lengths. O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

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Materials Data on CuHgSCl by Materials Project

CuHgSCl 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 Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to two equivalent S2- and one Cl1- atom. Both Cu–S bond lengths are 2.25 Å. The Cu–Cl bond length is 2.28 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.04 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 SCu2Hg2 tetrahedra that share corners with two equivalent SCu2Hg2 tetrahedra, corners with four equivalent ClCu2Hg2 tetrahedra, and corners with two equivalent SCu2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with two equivalent SCu2Hg2 tetrahedra, corners with four equivalent ClCu2Hg2 tetrahedra, and corners with two equivalent SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Cu1+ and two equivalent Hg2+ atoms to form distorted ClCu2Hg2 tetrahedra that share corners with two equivalent ClCu2Hg2 tetrahedra, corners with four equivalent SCu2Hg2 tetrahedra, and corners with four equivalent SCu2Hg2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Hg2+ atoms.

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Materials Data on NbHg3F6 by Materials Project

(Hg)2NbHgF6 crystallizes in the trigonal P-31m space group. The structure is one-dimensional and consists of two mercury molecules and one NbHgF6 ribbon oriented in the (0, 0, 1) direction. In the NbHgF6 ribbon, Nb2+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share faces with two equivalent HgF6 cuboctahedra. All Nb–F bond lengths are 1.94 Å. Hg+1.33+ is bonded to six equivalent F1- atoms to form distorted HgF6 cuboctahedra that share faces with two equivalent NbF6 octahedra. All Hg–F bond lengths are 3.11 Å. F1- is bonded in a single-bond geometry to one Nb2+ and one Hg+1.33+ atom.

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Materials Data on Hg4As2I3 by Materials Project

Hg4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Hg–As bond length is 2.59 Å. All Hg–I bond lengths are 2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.18–3.79 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.47 Å. I1- is bonded in a 2-coordinate geometry to five Hg2+ atoms.

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Materials Data on Hg4Sb2I3 by Materials Project

Hg4Sb2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.10 Å) and one longer (3.40 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Hg–Sb bond length is 2.75 Å. All Hg–I bond lengths are 3.03 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Hg2+ and one Sb+2.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.84 Å. I1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.

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Materials Data on Hg4As2Br3 by Materials Project

Hg4As2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As+2.50- and two equivalent Br1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–As bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Hg–As bond length is 2.57 Å. All Hg–Br bond lengths are 2.84 Å. There are two 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 corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.

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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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DOE OSTI2020

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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