The material structure described by Tl2Sn2S5 crystallizes in the monoclinic C2/c space group. Tl(1) is bonded in a 2-coordinate geometry to one S(2) and one S(3) atom. Sn(1) is bonded to one S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing SnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent Sn(1) atoms. In the third S site, S(3) is bonded in a distorted L-shaped geometry to one Tl(1) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Tl2Sn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.844
_cell_length_b   6.844
_cell_length_c   11.581
_cell_angle_alpha   74.850
_cell_angle_beta   74.850
_cell_angle_gamma   69.497
_symmetry_Int_Tables_number   1
_cell_volume   481.682
_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  0.897  0.542  0.182  1.0
  Tl  Tl1  1  0.458  0.103  0.318  1.0
  Tl  Tl2  1  0.103  0.458  0.818  1.0
  Tl  Tl3  1  0.542  0.897  0.682  1.0
  Sn  Sn4  1  0.062  0.750  0.442  1.0
  Sn  Sn5  1  0.250  0.938  0.058  1.0
  Sn  Sn6  1  0.938  0.250  0.558  1.0
  Sn  Sn7  1  0.750  0.062  0.942  1.0
  S  S8  1  0.681  0.319  0.750  1.0
  S  S9  1  0.319  0.681  0.250  1.0
  S  S10  1  0.874  0.150  0.386  1.0
  S  S11  1  0.850  0.126  0.114  1.0
  S  S12  1  0.126  0.850  0.614  1.0
  S  S13  1  0.150  0.874  0.886  1.0
  S  S14  1  0.251  0.355  0.539  1.0
  S  S15  1  0.645  0.749  0.961  1.0
  S  S16  1  0.355  0.251  0.039  1.0
  S  S17  1  0.749  0.645  0.461  1.0
[/CIF]
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The material structure described by Tl2Sn2S5 crystallizes in the monoclinic C2/c space group. Tl(1) is bonded in a 2-coordinate geometry to one S(2) and one S(3) atom. Sn(1) is bonded to one S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing SnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent Sn(1) atoms. In the third S site, S(3) is bonded in a distorted L-shaped geometry to one Tl(1) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Tl2Sn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.844
_cell_length_b   6.844
_cell_length_c   11.581
_cell_angle_alpha   74.850
_cell_angle_beta   74.850
_cell_angle_gamma   69.497
_symmetry_Int_Tables_number   1
_cell_volume   481.682
_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  0.897  0.542  0.182  1.0
  Tl  Tl1  1  0.458  0.103  0.318  1.0
  Tl  Tl2  1  0.103  0.458  0.818  1.0
  Tl  Tl3  1  0.542  0.897  0.682  1.0
  Sn  Sn4  1  0.062  0.750  0.442  1.0
  Sn  Sn5  1  0.250  0.938  0.058  1.0
  Sn  Sn6  1  0.938  0.250  0.558  1.0
  Sn  Sn7  1  0.750  0.062  0.942  1.0
  S  S8  1  0.681  0.319  0.750  1.0
  S  S9  1  0.319  0.681  0.250  1.0
  S  S10  1  0.874  0.150  0.386  1.0
  S  S11  1  0.850  0.126  0.114  1.0
  S  S12  1  0.126  0.850  0.614  1.0
  S  S13  1  0.150  0.874  0.886  1.0
  S  S14  1  0.251  0.355  0.539  1.0
  S  S15  1  0.645  0.749  0.961  1.0
  S  S16  1  0.355  0.251  0.039  1.0
  S  S17  1  0.749  0.645  0.461  1.0
[/CIF]
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