Materials Data on Sn2S3 by Materials Project

Abstract

Sn2S3 is trigonal omega-like structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2S3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. In the second Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn3+ atoms.