Materials Data on TeC4S4N8(ClO)2 by Materials Project

Abstract

C4TeS4(N3Cl)2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and two C4TeS4(N3Cl)2 clusters. In each C4TeS4(N3Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.17 Å. Te6+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.70 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te6+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one N1-, one Te6+, and one Cl1- atom. The S–Cl bond length is 2.01 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.