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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
(C)4(C2N)2SnC10(N2S5)2(SnC7NS6)2SnS2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four aziridine molecules; eight methane molecules; two SnC10(N2S5)2 clusters; two SnS2 clusters; and two SnC7NS6 ribbons oriented in the (0, 1, 0) direction. In each SnC10(N2S5)2 cluster, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.00 Å) Sn–S bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.43 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 3-coordinate geometry to two C2+ and one S2- atom. The N–S bond length is 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one N3- atom. In each SnS2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.24 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each SnC7NS6 ribbon, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ atom. The C–C bond length is 1.31 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.57 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one N3- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom.
NS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules and eight NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.67+ atoms. Both N–S bond lengths are 1.62 Å. S+0.67+ is bonded in a single-bond geometry to one N2- atom.
GeC4Sb2H16(NS3)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. All Ge–S bond lengths are 2.24 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.07 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.14 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ge4+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ge4+, one Sb3+, and one H1+ atom.
PtS6N2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and two PtS6 clusters. In each PtS6 cluster, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent S2- atoms. Both S–S bond lengths are 2.03 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to one Pt2+ and one S2- atom.
(C)4Sn(CS)2(C3N)2Sn3C20(N3S11)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; eight methane molecules; two Sn(CS)2 clusters; and one Sn3C20(N3S11)2 sheet oriented in the (0, 0, 1) direction. In each Sn(CS)2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 3.05 Å. C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the Sn3C20(N3S11)2 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted octahedral geometry to six S2- atoms. There are two shorter (2.33 Å) and four longer (2.66 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.01 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. In the second C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two S2- atoms. The C–N bond length is 1.54 Å. There is one shorter (1.79 Å) and one longer (1.88 Å) C–S bond length. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C2+ site, C2+ is bonded in a water-like geometry to two equivalent S2- atoms. Both C–S bond lengths are 1.69 Å. In the fifth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.42 Å. The C–S bond length is 1.64 Å. In the sixth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C2+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sn2+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and two C2+ atoms. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom.
NS3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four hydrogen sulfide molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.56 Å) and one longer (1.65 Å) N–S bond length. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two N2- atoms. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom.