Materials Data on Tl2PAuS4 by Materials Project

Abstract

AuTl2PS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Au1+ is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.68 Å. Both Au–S bond lengths are 2.33 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.57 Å. In the second Tl1+ site, Tl1+ is bonded to two equivalent Au1+ and six S2- atoms to form distorted TlAu2S6 hexagonal bipyramids that share corners with four equivalent TlAu2S6 hexagonal bipyramids, corners with two equivalent PS4 tetrahedra, edges with two equivalent TlAu2S6 hexagonal bipyramids, and edges with two equivalent PS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.08–3.72 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent TlAu2S6 hexagonal bipyramids and edges with two equivalent TlAu2S6 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Au1+, three Tl1+, and one P5+ atom.