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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnC8(S3N)2 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnC8(S3N)2 by Materials Project

(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.

36 MATERIALS SCIENCE↗