Ti(FeSe2)2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form a mixture of edge, face, and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent Se(4) atoms to form a mixture of distorted edge, face, and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. 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 5-coordinate geometry to one Ti(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Fe(1), and one Fe(2) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.
Ti(FeSe2)2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. The Ti(1)-Se(2) bond length is 2.74 Å. The Ti(1)-Se(4) bond length is 2.44 Å. Both Ti(1)-Se(1) bond lengths are 2.63 Å. Both Ti(1)-Se(3) bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form a mixture of edge, face, and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Fe(1)-Se(3) bond length is 2.44 Å. The Fe(1)-Se(4) bond length is 2.51 Å. Both Fe(1)-Se(1) bond lengths are 2.58 Å. Both Fe(1)-Se(2) bond lengths are 2.54 Å. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent Se(4) atoms to form a mixture of distorted edge, face, and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Fe(2)-Se(1) bond length is 2.59 Å. The Fe(2)-Se(3) bond length is 2.41 Å. Both Fe(2)-Se(2) bond lengths are 2.55 Å. Both Fe(2)-Se(4) bond lengths are 2.43 Å. 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 5-coordinate geometry to one Ti(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Fe(1), and one Fe(2) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.