DOI: 10.17188/1706855
title: Materials Data on TeC2S2(IN2)2 by Materials Project

description: C2TeS2(N2I)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two C2TeS2(N2I)2 clusters. In one of the C2TeS2(N2I)2 clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+1.50- and one S2- atom. Both C–N bond lengths are 1.30 Å. The C–S bond length is 1.86 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+1.50- 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 four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two I1- atoms. There are one shorter (2.58 Å) and one longer (2.98 Å) Te–S bond lengths. There are one shorter (2.78 Å) and one longer (2.90 Å) Te–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one Te4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ atom. In one of the C2TeS2(N2I)2 clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+1.50- 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 linear geometry to two N+1.50- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one C4+ and one N+1.50- atom. The N–N bond length is 1.31 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 2.76 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ and one N+1.50- atom. In the fourth N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted see-saw-like geometry to two S2- and two I1- atoms. There are one shorter (2.24 Å) and one longer (3.19 Å) Te–S bond lengths. There are one shorter (2.85 Å) and one longer (2.89 Å) Te–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one Te4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one N+1.50- and one Te4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom.