Materials Data on Te2S4(NCl3)3 by Materials Project

Abstract

N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon, there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.