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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on S3(NCl)2 by Materials Project

S3N2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ and two equivalent Cl1- atoms. There are one shorter (2.76 Å) and one longer (3.53 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (2.93 Å) and one longer (3.48 Å) S–Cl bond lengths. In the third S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.22–3.55 Å. There are two 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 2-coordinate geometry to six S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SNCl by Materials Project

NSCl is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two NSCl clusters. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent N3+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 2.18 Å. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S5N5Cl by Materials Project

N5S5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.58 Å) N–S bond length. In the second N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the third N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+2.20+ and two equivalent Cl1- atoms. There are one shorter (3.25 Å) and one longer (3.41 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+2.20+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.78 Å. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.20+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.38 Å. Cl1- is bonded in a 10-coordinate geometry to ten S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S4N5Cl by Materials Project

N5S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N5S4Cl clusters. there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.72 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.72 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+1.80+ and one Cl1- atom. The S–Cl bond length is 2.28 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗