Materials Data on SnSb4S7 by Materials Project

Abstract

SnSb4S7 is Stibnite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SnSb2S4 ribbon oriented in the (0, 1, 0) direction and one Sb2S3 sheet oriented in the (0, 0, 1) direction. In the SnSb2S4 ribbon, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three equivalent SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.70–3.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three equivalent SnS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two equivalent Sn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SSn2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sn2+ and two equivalent Sb3+ atoms. In the Sb2S3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.29 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Sb3+ atoms.