Materials Data on TeC2S2(BrN2)2 by Materials Project

Abstract

CN2C3Te2(N3S2)2(Br)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cyanamide molecule, four hydrobromic acid molecules, and one C3Te2(N3S2)2 cluster. In the C3Te2(N3S2)2 cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.59 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. The N–N bond length is 1.31 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one S2- atom. The Te–S bond length is 2.24 Å. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Te–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one Te4+ atom.