Materials Data on AsC4S4N4Cl2O2F5 by Materials Project

Abstract

C4AsN4S3Cl2F5SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one C4AsN4S3Cl2F5 sheet oriented in the (1, 0, 0) direction. In the C4AsN4S3Cl2F5 sheet, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+0.50- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.67 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+0.50- and one S2- atom. The C–N bond length is 1.31 Å. The C–S bond length is 1.76 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N+0.50- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+0.50- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.71 Å. As5+ is bonded in an octahedral geometry to one N+0.50- and five F1- atoms. The As–N bond length is 2.05 Å. There is two shorter (1.76 Å) and three longer (1.77 Å) As–F bond length. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one As5+, and one S2- atom. The N–S bond length is 1.69 Å. 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 1.62 Å. In the third N+0.50- site, N+0.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one C4+ and two S2- atoms. There are one shorter (1.61 Å) and one longer (2.72 Å) N–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.50- and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two N+0.50- atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one C4+, one N+0.50-, one S2-, and two F1- atoms. There are one shorter (3.31 Å) and one longer (3.41 Å) S–F bond lengths. 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. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.