Materials Data on Tl4SnS3 by Materials Project

Abstract

Tl4SnS3 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two Tl4SnS3 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.38 Å. Sn2+ is bonded to five S2- atoms to form corner-sharing SnS5 square pyramids. There are one shorter (2.53 Å) and four longer (3.03 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square pyramidal geometry to four equivalent Tl1+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six equivalent Tl1+ and two equivalent Sn2+ atoms.