Materials Data on TiTlPS5 by Materials Project
TiTlPS5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.85 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ti4+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom.