DOI: 10.17188/1281632
title: Materials Data on TeS2N3Cl5 by Materials Project

description: N3S2N3TeS2Cl5TeCl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S2 clusters; two N3TeS2Cl5 ribbons oriented in the (0, 1, 0) direction; and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each N3S2 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one N+1.67+ and one S2- atom. The N–N bond length is 1.31 Å. The N–S bond length is 1.63 Å. In the second N+1.67+ site, N+1.67+ is bonded in a distorted single-bond geometry to one N+1.67+ and one S2- atom. The N–N bond length is 1.31 Å. The N–S bond length is 1.63 Å. In the third N+1.67+ site, N+1.67+ is bonded in a distorted bent 120 degrees geometry to two N+1.67+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+1.67+ atom. In each N3TeS2Cl5 ribbon, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one N+1.67+ and one S2- atom. The N–N bond length is 1.31 Å. The N–S bond length is 1.63 Å. In the second N+1.67+ site, N+1.67+ is bonded in a distorted single-bond geometry to one N+1.67+ and one S2- atom. The N–N bond length is 1.31 Å. The N–S bond length is 1.63 Å. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two N+1.67+ atoms. Te4+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.37–3.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+1.67+ and one Cl1- atom. The S–Cl bond length is 3.17 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+1.67+ and two equivalent Cl1- atoms. There are one shorter (3.22 Å) and one longer (3.48 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and three S2- atoms. In each TeCl5 ribbon, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Te–Cl bond distances ranging from 2.38–2.93 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.