Materials Data on CdC4S4(N5O3)2 by Materials Project
CdC4S4(N3O)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CdC4S4(N3O)3 clusters. In each CdC4S4(N3O)3 cluster, Cd2+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are three shorter (2.57 Å) and one longer (2.63 Å) Cd–S bond lengths. The Cd–O bond length is 2.93 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.30 Å) and one longer (1.31 Å) C–N bond length. The C–S bond length is 1.80 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.81 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.80 Å. In the fourth C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.82 Å. There are nine inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fifth N+0.20+ site, N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the sixth N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the seventh N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the eighth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the ninth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 3.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cd2+, one N+0.20+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom.