Materials Data on Tl3PS4 by Materials Project
Tl3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 3.03–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.69 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tl1+ and one P5+ atom to form distorted edge-sharing STl5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P5+ atom.