Materials Data on TeS2(NCl)2 by Materials Project

TeS2(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two TeS2(NCl)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. Te4+ is bonded in a 6-coordinate geometry to one N1+, one S2-, and four Cl1- atoms. The Te–S bond length is 2.50 Å. There are a spread of Te–Cl bond distances ranging from 2.53–3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Te4+ atoms.