Materials Data on TlC4S4N by Materials Project

Abstract

TlC4NS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TlC4NS4 sheet oriented in the (0, 1, 0) direction. Tl1+ is bonded in a 4-coordinate geometry to one C+2.50+ and three S2- atoms. The Tl–C bond length is 2.63 Å. There are a spread of Tl–S bond distances ranging from 3.05–3.20 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to two C+2.50+ atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–C bond length. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.28 Å. In the third C+2.50+ site, C+2.50+ is bonded in a 3-coordinate geometry to one Tl1+, one C+2.50+, and one S2- atom. The C–S bond length is 1.76 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–N bond length is 1.47 Å. N3- is bonded in a 2-coordinate geometry to two C+2.50+ and one S2- atom. The N–S bond length is 3.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.50+ and one S2- atom. The S–S bond length is 2.00 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl1+ and one S2- atom. The S–S bond length is 1.97 Å. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two S2- atoms. The S–S bond length is 2.23 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two S2- atoms.