The material structure described by Ti(TlSe)4 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and one Se(4) atom. In the second Tl site, Tl(2) is bonded in a distorted T-shaped geometry to one Se(4) and two equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and one Se(3) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(4) is bonded to one Ti(1), one Tl(1), one Tl(2), and two equivalent Tl(4) atoms to form a mixture of distorted corner and edge-sharing SeTiTl4 trigonal bipyramids. In the second Se site, Se(1) is bonded to one Ti(1), one Tl(1), one Tl(3), and two equivalent Tl(2) atoms to form a mixture of distorted corner and edge-sharing SeTiTl4 trigonal bipyramids. In the third Se site, Se(2) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(3), and one Tl(4) atom. In the fourth Se site, Se(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Tl(1), and one Tl(3) atom. is represented by the CIF card [CIF]
data_Ti(TlSe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.527
_cell_length_b   8.628
_cell_length_c   16.059
_cell_angle_alpha   75.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1145.420
_cell_formula_units_Z   4
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  0.889  0.208  0.623  1.0
  Ti  Ti1  1  0.389  0.792  0.877  1.0
  Ti  Ti2  1  0.111  0.792  0.377  1.0
  Ti  Ti3  1  0.611  0.208  0.123  1.0
  Tl  Tl4  1  0.713  0.609  0.361  1.0
  Tl  Tl5  1  0.213  0.391  0.139  1.0
  Tl  Tl6  1  0.287  0.391  0.639  1.0
  Tl  Tl7  1  0.787  0.609  0.861  1.0
  Tl  Tl8  1  0.893  0.186  0.376  1.0
  Tl  Tl9  1  0.393  0.814  0.124  1.0
  Tl  Tl10  1  0.107  0.814  0.624  1.0
  Tl  Tl11  1  0.607  0.186  0.876  1.0
  Tl  Tl12  1  0.322  0.406  0.390  1.0
  Tl  Tl13  1  0.822  0.594  0.110  1.0
  Tl  Tl14  1  0.678  0.594  0.610  1.0
  Tl  Tl15  1  0.178  0.406  0.890  1.0
  Tl  Tl16  1  0.498  0.033  0.369  1.0
  Tl  Tl17  1  0.998  0.967  0.131  1.0
  Tl  Tl18  1  0.502  0.967  0.631  1.0
  Tl  Tl19  1  0.002  0.033  0.869  1.0
  Se  Se20  1  0.114  0.181  0.537  1.0
  Se  Se21  1  0.614  0.819  0.963  1.0
  Se  Se22  1  0.886  0.819  0.463  1.0
  Se  Se23  1  0.386  0.181  0.037  1.0
  Se  Se24  1  0.663  0.295  0.536  1.0
  Se  Se25  1  0.163  0.705  0.964  1.0
  Se  Se26  1  0.337  0.705  0.464  1.0
  Se  Se27  1  0.837  0.295  0.036  1.0
  Se  Se28  1  0.946  0.393  0.707  1.0
  Se  Se29  1  0.446  0.607  0.793  1.0
  Se  Se30  1  0.054  0.607  0.293  1.0
  Se  Se31  1  0.554  0.393  0.207  1.0
  Se  Se32  1  0.831  0.949  0.714  1.0
  Se  Se33  1  0.331  0.051  0.786  1.0
  Se  Se34  1  0.169  0.051  0.286  1.0
  Se  Se35  1  0.669  0.949  0.214  1.0
[/CIF]
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The material structure described by Ti(TlSe)4 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and one Se(4) atom. In the second Tl site, Tl(2) is bonded in a distorted T-shaped geometry to one Se(4) and two equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and one Se(3) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(4) is bonded to one Ti(1), one Tl(1), one Tl(2), and two equivalent Tl(4) atoms to form a mixture of distorted corner and edge-sharing SeTiTl4 trigonal bipyramids. In the second Se site, Se(1) is bonded to one Ti(1), one Tl(1), one Tl(3), and two equivalent Tl(2) atoms to form a mixture of distorted corner and edge-sharing SeTiTl4 trigonal bipyramids. In the third Se site, Se(2) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(3), and one Tl(4) atom. In the fourth Se site, Se(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Tl(1), and one Tl(3) atom. is represented by the CIF card [CIF]
data_Ti(TlSe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.527
_cell_length_b   8.628
_cell_length_c   16.059
_cell_angle_alpha   75.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1145.420
_cell_formula_units_Z   4
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  0.889  0.208  0.623  1.0
  Ti  Ti1  1  0.389  0.792  0.877  1.0
  Ti  Ti2  1  0.111  0.792  0.377  1.0
  Ti  Ti3  1  0.611  0.208  0.123  1.0
  Tl  Tl4  1  0.713  0.609  0.361  1.0
  Tl  Tl5  1  0.213  0.391  0.139  1.0
  Tl  Tl6  1  0.287  0.391  0.639  1.0
  Tl  Tl7  1  0.787  0.609  0.861  1.0
  Tl  Tl8  1  0.893  0.186  0.376  1.0
  Tl  Tl9  1  0.393  0.814  0.124  1.0
  Tl  Tl10  1  0.107  0.814  0.624  1.0
  Tl  Tl11  1  0.607  0.186  0.876  1.0
  Tl  Tl12  1  0.322  0.406  0.390  1.0
  Tl  Tl13  1  0.822  0.594  0.110  1.0
  Tl  Tl14  1  0.678  0.594  0.610  1.0
  Tl  Tl15  1  0.178  0.406  0.890  1.0
  Tl  Tl16  1  0.498  0.033  0.369  1.0
  Tl  Tl17  1  0.998  0.967  0.131  1.0
  Tl  Tl18  1  0.502  0.967  0.631  1.0
  Tl  Tl19  1  0.002  0.033  0.869  1.0
  Se  Se20  1  0.114  0.181  0.537  1.0
  Se  Se21  1  0.614  0.819  0.963  1.0
  Se  Se22  1  0.886  0.819  0.463  1.0
  Se  Se23  1  0.386  0.181  0.037  1.0
  Se  Se24  1  0.663  0.295  0.536  1.0
  Se  Se25  1  0.163  0.705  0.964  1.0
  Se  Se26  1  0.337  0.705  0.464  1.0
  Se  Se27  1  0.837  0.295  0.036  1.0
  Se  Se28  1  0.946  0.393  0.707  1.0
  Se  Se29  1  0.446  0.607  0.793  1.0
  Se  Se30  1  0.054  0.607  0.293  1.0
  Se  Se31  1  0.554  0.393  0.207  1.0
  Se  Se32  1  0.831  0.949  0.714  1.0
  Se  Se33  1  0.331  0.051  0.786  1.0
  Se  Se34  1  0.169  0.051  0.286  1.0
  Se  Se35  1  0.669  0.949  0.214  1.0
[/CIF]
.