Materials Data on Tl2Sn2S5 by Materials Project

Abstract

Tl2Sn2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.99 Å. Sn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three equivalent Tl1+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing STl3Sn2 square pyramids.