The compound described by TlTaS3 crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded to one S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted edge-sharing TaS6 octahedra. Tl(1) is bonded in a 5-coordinate geometry to one S(3) and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ta(1) and four equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a distorted L-shaped geometry to two equivalent Ta(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_TaTlS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.521
_cell_length_b   9.364
_cell_length_c   14.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.071
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.250  0.160  0.430  1.0
  Ta  Ta1  1  0.750  0.840  0.570  1.0
  Ta  Ta2  1  0.250  0.660  0.070  1.0
  Ta  Ta3  1  0.750  0.340  0.930  1.0
  Tl  Tl4  1  0.750  0.022  0.172  1.0
  Tl  Tl5  1  0.250  0.978  0.828  1.0
  Tl  Tl6  1  0.750  0.522  0.328  1.0
  Tl  Tl7  1  0.250  0.478  0.672  1.0
  S  S8  1  0.250  0.022  0.598  1.0
  S  S9  1  0.750  0.978  0.402  1.0
  S  S10  1  0.250  0.522  0.902  1.0
  S  S11  1  0.750  0.478  0.098  1.0
  S  S12  1  0.250  0.253  0.287  1.0
  S  S13  1  0.750  0.747  0.713  1.0
  S  S14  1  0.250  0.753  0.213  1.0
  S  S15  1  0.750  0.247  0.787  1.0
  S  S16  1  0.250  0.193  1.000  1.0
  S  S17  1  0.750  0.807  0.000  1.0
  S  S18  1  0.250  0.693  0.500  1.0
  S  S19  1  0.750  0.307  0.500  1.0
[/CIF]
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The compound described by TlTaS3 crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded to one S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted edge-sharing TaS6 octahedra. Tl(1) is bonded in a 5-coordinate geometry to one S(3) and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ta(1) and four equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a distorted L-shaped geometry to two equivalent Ta(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_TaTlS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.521
_cell_length_b   9.364
_cell_length_c   14.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.071
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.250  0.160  0.430  1.0
  Ta  Ta1  1  0.750  0.840  0.570  1.0
  Ta  Ta2  1  0.250  0.660  0.070  1.0
  Ta  Ta3  1  0.750  0.340  0.930  1.0
  Tl  Tl4  1  0.750  0.022  0.172  1.0
  Tl  Tl5  1  0.250  0.978  0.828  1.0
  Tl  Tl6  1  0.750  0.522  0.328  1.0
  Tl  Tl7  1  0.250  0.478  0.672  1.0
  S  S8  1  0.250  0.022  0.598  1.0
  S  S9  1  0.750  0.978  0.402  1.0
  S  S10  1  0.250  0.522  0.902  1.0
  S  S11  1  0.750  0.478  0.098  1.0
  S  S12  1  0.250  0.253  0.287  1.0
  S  S13  1  0.750  0.747  0.713  1.0
  S  S14  1  0.250  0.753  0.213  1.0
  S  S15  1  0.750  0.247  0.787  1.0
  S  S16  1  0.250  0.193  1.000  1.0
  S  S17  1  0.750  0.807  0.000  1.0
  S  S18  1  0.250  0.693  0.500  1.0
  S  S19  1  0.750  0.307  0.500  1.0
[/CIF]
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