Materials Data on Tl4SiS4 by Materials Project

Abstract

Tl4SiS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.65 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.81 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.83 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Si4+ atom.