Ti(FeSe2)2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one Se(2), one Se(3), one Se(4), and two equivalent Se(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one Fe(2), one Se(2), one Se(3), one Se(4), and two equivalent Se(1) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Fe(1), one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Fe(2), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the fourth Se site, Se(4) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.
Ti(FeSe2)2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one Se(2), one Se(3), one Se(4), and two equivalent Se(1) atoms. There is one shorter (2.65 Å) and one longer (2.97 Å) Ti(1)-Fe(1) bond length. The Ti(1)-Se(2) bond length is 2.55 Å. The Ti(1)-Se(3) bond length is 2.57 Å. The Ti(1)-Se(4) bond length is 2.51 Å. There is one shorter (2.55 Å) and one longer (2.65 Å) Ti(1)-Se(1) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one Fe(2), one Se(2), one Se(3), one Se(4), and two equivalent Se(1) atoms. The Fe(1)-Fe(2) bond length is 2.42 Å. The Fe(1)-Se(2) bond length is 2.33 Å. The Fe(1)-Se(3) bond length is 2.46 Å. The Fe(1)-Se(4) bond length is 2.42 Å. There is one shorter (2.58 Å) and one longer (2.59 Å) Fe(1)-Se(1) bond length. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Fe(1), one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms. The Fe(2)-Se(1) bond length is 2.44 Å. The Fe(2)-Se(2) bond length is 2.54 Å. The Fe(2)-Se(3) bond length is 2.49 Å. There is one shorter (2.50 Å) and one longer (2.69 Å) Fe(2)-Se(4) bond length. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Fe(2), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the fourth Se site, Se(4) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.