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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CS3N4 by Materials Project

CN4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN4S3 clusters. C4+ is bonded in a linear geometry to two N+0.50+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fourth N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.50+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one N+0.50+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two N+0.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S9N2 by Materials Project

C2N2S9 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two [thiobis(dithio)bis(dithio)]biscyanide molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one C4+ atom. In the second N5+ site, N5+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.10 Å. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S3N2 by Materials Project

C2N2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. N1- is bonded in a single-bond geometry to one C4+ and three S2- atoms. There are a spread of N–S bond distances ranging from 3.26–3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent N1- and two equivalent S2- atoms. Both S–S bond lengths are 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one C4+, two equivalent N1-, and one S2- atom.

36 MATERIALS SCIENCE↗