Materials Data on Tl2Sn2S3 by Materials Project

Abstract

Tl2Sn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.34 Å. Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.56–3.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form STl2Sn4 octahedra that share corners with six equivalent STl3Sn2 trigonal bipyramids, edges with two equivalent STl2Sn4 octahedra, and edges with four equivalent STl3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Tl1+ and two equivalent Sn2+ atoms to form distorted STl3Sn2 trigonal bipyramids that share corners with three equivalent STl2Sn4 octahedra, corners with two equivalent STl3Sn2 trigonal bipyramids, edges with two equivalent STl2Sn4 octahedra, and edges with three equivalent STl3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–84°.