The compound described by Tl4SnSe3 crystallizes in the tetragonal I4/mcm space group. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Se(2) atoms. Sn(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing SnSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted linear geometry to two equivalent Sn(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to six equivalent Tl(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.514
_cell_length_b   8.514
_cell_length_c   8.824
_cell_angle_alpha   118.844
_cell_angle_beta   118.844
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   467.628
_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  0.006  0.805  0.311  1.0
  Tl  Tl1  1  0.305  0.506  0.311  1.0
  Tl  Tl2  1  0.805  0.305  0.311  1.0
  Tl  Tl3  1  0.506  0.006  0.311  1.0
  Tl  Tl4  1  0.994  0.195  0.689  1.0
  Tl  Tl5  1  0.695  0.494  0.689  1.0
  Tl  Tl6  1  0.195  0.695  0.689  1.0
  Tl  Tl7  1  0.494  0.994  0.689  1.0
  Sn  Sn8  1  0.500  0.500  0.000  1.0
  Sn  Sn9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.750  0.750  0.500  1.0
  Se  Se11  1  0.250  0.250  0.500  1.0
  Se  Se12  1  0.665  0.835  0.000  1.0
  Se  Se13  1  0.335  0.165  0.000  1.0
  Se  Se14  1  0.835  0.335  0.000  1.0
  Se  Se15  1  0.165  0.665  0.000  1.0
[/CIF]
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The compound described by Tl4SnSe3 crystallizes in the tetragonal I4/mcm space group. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Se(2) atoms. Sn(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing SnSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted linear geometry to two equivalent Sn(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to six equivalent Tl(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.514
_cell_length_b   8.514
_cell_length_c   8.824
_cell_angle_alpha   118.844
_cell_angle_beta   118.844
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   467.628
_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  0.006  0.805  0.311  1.0
  Tl  Tl1  1  0.305  0.506  0.311  1.0
  Tl  Tl2  1  0.805  0.305  0.311  1.0
  Tl  Tl3  1  0.506  0.006  0.311  1.0
  Tl  Tl4  1  0.994  0.195  0.689  1.0
  Tl  Tl5  1  0.695  0.494  0.689  1.0
  Tl  Tl6  1  0.195  0.695  0.689  1.0
  Tl  Tl7  1  0.494  0.994  0.689  1.0
  Sn  Sn8  1  0.500  0.500  0.000  1.0
  Sn  Sn9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.750  0.750  0.500  1.0
  Se  Se11  1  0.250  0.250  0.500  1.0
  Se  Se12  1  0.665  0.835  0.000  1.0
  Se  Se13  1  0.335  0.165  0.000  1.0
  Se  Se14  1  0.835  0.335  0.000  1.0
  Se  Se15  1  0.165  0.665  0.000  1.0
[/CIF]
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