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Tl(FeS)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two thallium molecules and two FeS sheets oriented in the (0, 0, 1) direction. In each FeS sheet, Fe is bonded to four equivalent S atoms to form a mixture of distorted edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.35 Å. S is bonded in a 4-coordinate geometry to four equivalent Fe atoms.
TlFeS2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.33 Å. S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.
Fe3Tl2S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.22 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Fe–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.43 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.
TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.
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.