Materials Data on Tl3(FeS2)2 by Materials Project
Tl3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent TlS6 octahedra, an edgeedge with one TlS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Fe–S bond distances ranging from 2.26–2.29 Å. 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 3.13–3.39 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form distorted TlS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent TlS6 octahedra. There are a spread of Tl–S bond distances ranging from 3.10–3.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe+2.50+ and four Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.50+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe+2.50+ and four equivalent Tl1+ atoms.