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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on C2S7Cl6 by Materials Project

C2S7Cl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,7-bis(trichloromethyl)heptasulfane molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. There are seven inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S+0.29- site, S+0.29- is bonded in a water-like geometry to two S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. The S–S bond length is 2.03 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.03 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. In the seventh S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSCl2 by Materials Project

CSCl2 is Hg_xSn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 2,2,4,4-tetrachloro-1,3-dithietane molecules. C4+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted edge-sharing CS2Cl2 tetrahedra. Both C–S bond lengths are 1.82 Å. Both C–Cl bond lengths are 1.79 Å. S2- is bonded in an L-shaped geometry to two equivalent C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗