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Tl(FeSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Fe–Se bond lengths are 2.48 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Se atoms. All Tl–Se bond lengths are 3.42 Å. Se is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent Tl atoms.
Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.41–3.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms.
TlFeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.
TlFeSe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.40 Å. Se2- is bonded in a distorted water-like geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.
Fe3Tl2Se4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.45–3.50 Å. Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.
Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Fe–Se bond lengths. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.47–2.49 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.36–3.56 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.39–3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.39–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Fe2+ and four Tl1+ atoms.