The material described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(FeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.733
_cell_length_b   6.733
_cell_length_c   6.154
_cell_angle_alpha   64.411
_cell_angle_beta   64.411
_cell_angle_gamma   29.747
_symmetry_Int_Tables_number   1
_cell_volume   123.837
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.254  0.254  0.691  1.0
  Fe  Fe1  1  0.001  0.001  0.997  1.0
  Fe  Fe2  1  0.744  0.744  0.307  1.0
  Se  Se3  1  0.639  0.639  0.037  1.0
  Se  Se4  1  0.361  0.361  0.987  1.0
  Se  Se5  1  0.893  0.893  0.439  1.0
  Se  Se6  1  0.109  0.109  0.542  1.0
[/CIF]
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The material described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(FeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.733
_cell_length_b   6.733
_cell_length_c   6.154
_cell_angle_alpha   64.411
_cell_angle_beta   64.411
_cell_angle_gamma   29.747
_symmetry_Int_Tables_number   1
_cell_volume   123.837
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.254  0.254  0.691  1.0
  Fe  Fe1  1  0.001  0.001  0.997  1.0
  Fe  Fe2  1  0.744  0.744  0.307  1.0
  Se  Se3  1  0.639  0.639  0.037  1.0
  Se  Se4  1  0.361  0.361  0.987  1.0
  Se  Se5  1  0.893  0.893  0.439  1.0
  Se  Se6  1  0.109  0.109  0.542  1.0
[/CIF]
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