The compound described by Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. Tl(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Tl(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Tl(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.662
_cell_length_b   6.662
_cell_length_c   6.662
_cell_angle_alpha   88.985
_cell_angle_beta   88.985
_cell_angle_gamma   88.985
_symmetry_Int_Tables_number   1
_cell_volume   295.557
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.771  0.587  0.437  1.0
  Mo  Mo2  1  0.437  0.771  0.587  1.0
  Mo  Mo3  1  0.587  0.437  0.771  1.0
  Mo  Mo4  1  0.229  0.413  0.563  1.0
  Mo  Mo5  1  0.563  0.229  0.413  1.0
  Mo  Mo6  1  0.413  0.563  0.229  1.0
  S  S7  1  0.753  0.753  0.753  1.0
  S  S8  1  0.247  0.247  0.247  1.0
  S  S9  1  0.267  0.607  0.876  1.0
  S  S10  1  0.876  0.267  0.607  1.0
  S  S11  1  0.607  0.876  0.267  1.0
  S  S12  1  0.733  0.393  0.124  1.0
  S  S13  1  0.124  0.733  0.393  1.0
  S  S14  1  0.393  0.124  0.733  1.0
[/CIF]
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The compound described by Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. Tl(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Tl(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Tl(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.662
_cell_length_b   6.662
_cell_length_c   6.662
_cell_angle_alpha   88.985
_cell_angle_beta   88.985
_cell_angle_gamma   88.985
_symmetry_Int_Tables_number   1
_cell_volume   295.557
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.771  0.587  0.437  1.0
  Mo  Mo2  1  0.437  0.771  0.587  1.0
  Mo  Mo3  1  0.587  0.437  0.771  1.0
  Mo  Mo4  1  0.229  0.413  0.563  1.0
  Mo  Mo5  1  0.563  0.229  0.413  1.0
  Mo  Mo6  1  0.413  0.563  0.229  1.0
  S  S7  1  0.753  0.753  0.753  1.0
  S  S8  1  0.247  0.247  0.247  1.0
  S  S9  1  0.267  0.607  0.876  1.0
  S  S10  1  0.876  0.267  0.607  1.0
  S  S11  1  0.607  0.876  0.267  1.0
  S  S12  1  0.733  0.393  0.124  1.0
  S  S13  1  0.124  0.733  0.393  1.0
  S  S14  1  0.393  0.124  0.733  1.0
[/CIF]
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