Materials Data on TeC4S4(N4Cl)2 by Materials Project

Abstract

C4TeS4(N4Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.23 Å. Te4+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Te–S bond lengths are 2.71 Å. Both Te–Cl bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.25- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two N+1.25-, one Te4+, and two equivalent S2- atoms. There are one shorter (1.97 Å) and one longer (3.10 Å) S–S bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.