The material structure described by CoTl2I4 crystallizes in the monoclinic P2_1/m space group. Co(1) is bonded in a tetrahedral geometry to one I(1), one I(3), and two equivalent I(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one I(1) and one I(3) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one I(1), one I(3), and four equivalent I(2) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to one Co(1), one Tl(1), and one Tl(2) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Co(1) and two equivalent Tl(2) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Co(1), one Tl(1), and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2CoI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.013
_cell_length_b   7.758
_cell_length_c   9.580
_cell_angle_alpha   71.605
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.138
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.750  0.776  0.552  1.0
  Tl  Tl1  1  0.250  0.224  0.448  1.0
  Tl  Tl2  1  0.750  0.741  0.069  1.0
  Tl  Tl3  1  0.250  0.259  0.931  1.0
  Co  Co4  1  0.750  0.217  0.705  1.0
  Co  Co5  1  0.250  0.783  0.295  1.0
  I  I6  1  0.750  0.398  0.428  1.0
  I  I7  1  0.250  0.602  0.572  1.0
  I  I8  1  0.998  0.002  0.233  1.0
  I  I9  1  0.002  0.998  0.767  1.0
  I  I10  1  0.498  0.998  0.767  1.0
  I  I11  1  0.502  0.002  0.233  1.0
  I  I12  1  0.750  0.418  0.874  1.0
  I  I13  1  0.250  0.582  0.126  1.0
[/CIF]
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The material structure described by CoTl2I4 crystallizes in the monoclinic P2_1/m space group. Co(1) is bonded in a tetrahedral geometry to one I(1), one I(3), and two equivalent I(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one I(1) and one I(3) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one I(1), one I(3), and four equivalent I(2) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to one Co(1), one Tl(1), and one Tl(2) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Co(1) and two equivalent Tl(2) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Co(1), one Tl(1), and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2CoI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.013
_cell_length_b   7.758
_cell_length_c   9.580
_cell_angle_alpha   71.605
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.138
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.750  0.776  0.552  1.0
  Tl  Tl1  1  0.250  0.224  0.448  1.0
  Tl  Tl2  1  0.750  0.741  0.069  1.0
  Tl  Tl3  1  0.250  0.259  0.931  1.0
  Co  Co4  1  0.750  0.217  0.705  1.0
  Co  Co5  1  0.250  0.783  0.295  1.0
  I  I6  1  0.750  0.398  0.428  1.0
  I  I7  1  0.250  0.602  0.572  1.0
  I  I8  1  0.998  0.002  0.233  1.0
  I  I9  1  0.002  0.998  0.767  1.0
  I  I10  1  0.498  0.998  0.767  1.0
  I  I11  1  0.502  0.002  0.233  1.0
  I  I12  1  0.750  0.418  0.874  1.0
  I  I13  1  0.250  0.582  0.126  1.0
[/CIF]
.