DOE OSTI2020
SbN6S8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbN6S8Cl5 sheet oriented in the (1, 0, 0) direction. Sb3+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.42–3.08 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ 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 N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the fifth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the sixth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 3.85 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.07 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.07 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.17 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.07 Å. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the seventh S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 3.65 Å. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sb3+ and six S2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.