Materials Data on TlFe2S3 by Materials Project

Fe2TlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.50+ and four equivalent Tl1+ atoms.