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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CS3N5Cl by Materials Project

CN5S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN5S3Cl clusters. C4+ is bonded in a distorted trigonal planar geometry to two N+0.60+ and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.75 Å. There are five inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the second N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the third N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the fifth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.60+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S(NCl)3 by Materials Project

C2S(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2S(NCl)3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to two C4+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to two N1- and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three 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 S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSNCl by Materials Project

ClSCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClSCN clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to one N1-, one S2-, and one Cl1- atom. The C–N bond length is 1.49 Å. The C–S bond length is 1.86 Å. The C–Cl bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.28 Å. The C–Cl bond length is 1.74 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) N–S bond length. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. 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↗
DOE OSTI2020

Materials Data on CS2(NCl)3 by Materials Project

CS2(NCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four CS2(NCl)3 clusters. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.73 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three 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 S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.72 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C6S3(N3Cl)2 by Materials Project

CNS(CN)2CNSNCC(Cl2)NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,2,4-thiadiazole molecules; four hydrogen cyanide molecules; four CNS clusters; and four NCC(Cl2)NS clusters. In each CNS cluster, C4+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.63 Å. N+2.67- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one N+2.67- atom. In each NCC(Cl2)NS cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.78 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. S2- is bonded in a distorted water-like geometry to two N+2.67- 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↗
DOE OSTI2020

Materials Data on C2S2NCl3 by Materials Project

C2NS2Cl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two C2NS2Cl3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2- and one Cl1- atom. The C–S bond length is 1.70 Å. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.71 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N1-, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.05 Å. There are one shorter (2.92 Å) and one longer (3.21 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one Cl1- atom. The S–Cl bond length is 2.82 Å. There are three 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 3-coordinate geometry to three S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗