Materials Data on TlC4S4N by Materials Project

Abstract

TlC4NS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TlC4NS4 ribbon oriented in the (1, 0, 0) direction. Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.75 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to two C+2.50+ atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) C–C bond length. In the second C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one C+2.50+ and one N3- atom. The C–N bond length is 1.27 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.56 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C+2.50+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+, one C+2.50+, and one S2- atom. The S–S bond length is 2.70 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one S2- atom. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two S2- atoms. The S–S bond length is 1.99 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two S2- atoms.