Materials Data on Ti(TlS)4 by Materials Project

Abstract

Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.26–2.29 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.37 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 3.02–3.86 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 2.97–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing STiTl4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms.