TlTl3(Fe3Se4)2 crystallizes in the triclinic P-1 space group. The structure consists of one 7440-28-0 atom inside a Tl3(Fe3Se4)2 framework. In the Tl3(Fe3Se4)2 framework, there are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form a mixture of corner and edge-sharing FeSe4 tetrahedra. In the third Fe site, Fe(3) is bonded to two equivalent Se(3) and two equivalent Se(4) atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(4) atoms. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to two equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Fe(3), one Tl(1), and one Tl(2) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Fe(3), and two equivalent Tl(1) atoms.
TlTl3(Fe3Se4)2 crystallizes in the triclinic P-1 space group. The structure consists of one 7440-28-0 atom inside a Tl3(Fe3Se4)2 framework. In the Tl3(Fe3Se4)2 framework, there are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There is one shorter (2.38 Å) and one longer (2.40 Å) Fe(1)-Se(1) bond length. There is one shorter (2.38 Å) and one longer (2.41 Å) Fe(1)-Se(2) bond length. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form a mixture of corner and edge-sharing FeSe4 tetrahedra. The Fe(2)-Se(1) bond length is 2.41 Å. The Fe(2)-Se(2) bond length is 2.41 Å. The Fe(2)-Se(3) bond length is 2.44 Å. The Fe(2)-Se(4) bond length is 2.44 Å. In the third Fe site, Fe(3) is bonded to two equivalent Se(3) and two equivalent Se(4) atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. There is one shorter (2.47 Å) and one longer (2.49 Å) Fe(3)-Se(3) bond length. There is one shorter (2.47 Å) and one longer (2.48 Å) Fe(3)-Se(4) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(4) atoms. The Tl(1)-Se(3) bond length is 3.36 Å. There is one shorter (3.36 Å) and one longer (3.39 Å) Tl(1)-Se(4) bond length. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to two equivalent Se(3) atoms. Both Tl(2)-Se(3) bond lengths are 3.39 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Fe(3), one Tl(1), and one Tl(2) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Fe(3), and two equivalent Tl(1) atoms.