Materials Data on Sb4S5Cl2 by Materials Project

Sb4S5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4S5Cl2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.54 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Sb–S bond lengths are 2.49 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to three S2- and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.47–2.64 Å. The Sb–Cl bond length is 2.92 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sb3+ atoms.