Materials Data on C3S2(OF2)2 by Materials Project
C3S2(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two C3S2(OF2)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.38 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.79 Å. The C–O bond length is 1.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one F1- atom. The S–S bond length is 2.05 Å. The S–F bond length is 3.29 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and two F1- atoms. There are one shorter (2.88 Å) and one longer (3.21 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom.