Materials Data on HgS4 by Materials Project
HgS4 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four mercury molecules and four tetrasulfane molecules.
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Materials Data on HgS4(NCl)3 by Materials Project
HgCl3N3S4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S4 clusters and two HgCl3 ribbons oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In each HgCl3 ribbon, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.42–3.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
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Materials Data on Zn2Cu10Sn5Hg3S20 by Materials Project
Cu10Hg3Zn2Sn5S20 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four HgS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three equivalent HgS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four HgS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four SnS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Hg–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.41 Å) Zn–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four HgS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Sn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the sixth S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the seventh S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the eighth S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the ninth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the tenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.
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Materials Data on CsInHgS3 by Materials Project
CsHgInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.15 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with four HgS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with four HgS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms.
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Materials Data on Ag4HgGe2S7 by Materials Project
Ag4HgGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with five AgS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.60 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.68 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.66 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent HgS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.33 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten AgS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.40 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form corner-sharing SAg2HgGe tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form distorted corner-sharing SAg2HgGe trigonal pyramids. In the third S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form corner-sharing SAg2HgGe tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form corner-sharing SAg2HgGe tetrahedra. In the fifth S2- site, S2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SAg3Ge tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+ and two Ge4+ atoms to form corner-sharing SAg2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SAg3Ge tetrahedra.
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Materials Data on MnHg3S4 by Materials Project
MnHg3S4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six HgS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.50 Å) Mn–S bond lengths. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.60 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.60 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.62 Å) Hg–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the fourth S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.
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Materials Data on Si(Hg2S3)2 by Materials Project
Hg4SiS6 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 S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.68 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.74 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.56–2.70 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four HgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.
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Materials Data on Ba2HgS3 by Materials Project
Ba2HgS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent HgS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent HgS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.14–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent HgS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.25–3.38 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent HgS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.58–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 21–57°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Hg2+ atoms. In the third S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 52–57°.
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Materials Data on MnHg2S3 by Materials Project
MnHg2S3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six HgS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.49 Å) Mn–S bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.59 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.60 Å) Hg–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the third S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.
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Materials Data on Na2Hg3S4 by Materials Project
Na2Hg3S4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with six equivalent NaS5 trigonal bipyramids, corners with five equivalent HgS4 trigonal pyramids, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent HgS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.92–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share corners with five equivalent NaS5 trigonal bipyramids, corners with six equivalent HgS4 trigonal pyramids, and edges with two equivalent NaS5 trigonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.46–3.28 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.42 Å) Hg–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two Hg2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Hg2+ atoms.
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Materials Data on Cs2Sn2Hg3S8 by Materials Project
Cs2Hg3Sn2S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.14 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share corners with two equivalent SnS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one HgS4 trigonal pyramid. There are a spread of Hg–S bond distances ranging from 2.48–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent HgS4 trigonal pyramids and an edgeedge with one HgS4 trigonal pyramid. There are a spread of Sn–S bond distances ranging from 2.41–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Hg2+, and one Sn4+ atom.
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Materials Data on Cu6Hg3(AsS3)4 by Materials Project
Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.39 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.62 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, two equivalent Hg2+, and one As3+ atom to form distorted corner-sharing SCuHg2As tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra.
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Materials Data on MnHg4S5 by Materials Project
MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight equivalent HgS4 tetrahedra. All Mn–S bond lengths are 2.45 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight HgS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.63 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Hg–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two equivalent Hg2+ atoms to form corner-sharing SMn2Hg2 tetrahedra.
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Materials Data on Cu2HgGeS4 by Materials Project
Cu2HgGeS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Hg–S bond lengths are 2.60 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.
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Materials Data on Hg2P2S7 by Materials Project
Hg2P2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.53–2.97 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with four equivalent HgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one P5+ atom.
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Materials Data on K6HgS4 by Materials Project
K6HgS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four S2- atoms to form distorted KS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with eight equivalent KS4 tetrahedra, and an edgeedge with one HgS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.13–3.26 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.55 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with six equivalent KS4 tetrahedra and edges with three equivalent KS4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) Hg–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven K1+ and one Hg2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Hg2+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Cu2HgGeS4 by Materials Project
Cu2HgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Hg–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Rb2Sn2Hg3S8 by Materials Project
Rb2Hg3Sn2S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.88 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra and corners with two equivalent HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.48–2.88 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.44 Å) Hg–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent HgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Hg2+, and one Sn4+ atom.
36 MATERIALS SCIENCE↗