The material described by Tl2Se3 crystallizes in the monoclinic C2/c space group. Tl(1) is bonded in a 2-coordinate geometry to one Se(1) and one Se(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tl(1) and two equivalent Se(2) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Tl(1), one Se(1), and one Se(2) atom. is represented by the CIF card [CIF]
data_Tl2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.139
_cell_length_b   7.139
_cell_length_c   7.600
_cell_angle_alpha   70.818
_cell_angle_beta   70.818
_cell_angle_gamma   53.024
_symmetry_Int_Tables_number   1
_cell_volume   287.794
_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  0.790  0.432  0.525  1.0
  Tl  Tl1  1  0.568  0.210  0.975  1.0
  Tl  Tl2  1  0.210  0.568  0.475  1.0
  Tl  Tl3  1  0.432  0.790  0.025  1.0
  Se  Se4  1  0.153  0.847  0.750  1.0
  Se  Se5  1  0.847  0.153  0.250  1.0
  Se  Se6  1  0.981  0.646  0.061  1.0
  Se  Se7  1  0.354  0.019  0.439  1.0
  Se  Se8  1  0.019  0.354  0.939  1.0
  Se  Se9  1  0.646  0.981  0.561  1.0
[/CIF]
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The material described by Tl2Se3 crystallizes in the monoclinic C2/c space group. Tl(1) is bonded in a 2-coordinate geometry to one Se(1) and one Se(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tl(1) and two equivalent Se(2) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Tl(1), one Se(1), and one Se(2) atom. is represented by the CIF card [CIF]
data_Tl2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.139
_cell_length_b   7.139
_cell_length_c   7.600
_cell_angle_alpha   70.818
_cell_angle_beta   70.818
_cell_angle_gamma   53.024
_symmetry_Int_Tables_number   1
_cell_volume   287.794
_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  0.790  0.432  0.525  1.0
  Tl  Tl1  1  0.568  0.210  0.975  1.0
  Tl  Tl2  1  0.210  0.568  0.475  1.0
  Tl  Tl3  1  0.432  0.790  0.025  1.0
  Se  Se4  1  0.153  0.847  0.750  1.0
  Se  Se5  1  0.847  0.153  0.250  1.0
  Se  Se6  1  0.981  0.646  0.061  1.0
  Se  Se7  1  0.354  0.019  0.439  1.0
  Se  Se8  1  0.019  0.354  0.939  1.0
  Se  Se9  1  0.646  0.981  0.561  1.0
[/CIF]
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