The material structure described by CuTaS3 crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded in a 6-coordinate geometry to one S(2), two equivalent S(3), and three equivalent S(1) atoms. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ta(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Ta(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TaCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.512
_cell_length_b   9.530
_cell_length_c   11.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.938
_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  0.750  0.607  0.632  1.0
  Ta  Ta1  1  0.250  0.393  0.368  1.0
  Ta  Ta2  1  0.750  0.107  0.868  1.0
  Ta  Ta3  1  0.250  0.893  0.132  1.0
  Cu  Cu4  1  0.750  0.771  0.286  1.0
  Cu  Cu5  1  0.250  0.729  0.786  1.0
  Cu  Cu6  1  0.750  0.271  0.214  1.0
  Cu  Cu7  1  0.250  0.229  0.714  1.0
  S  S8  1  0.750  0.081  0.099  1.0
  S  S9  1  0.250  0.916  0.323  1.0
  S  S10  1  0.750  0.084  0.677  1.0
  S  S11  1  0.250  0.416  0.177  1.0
  S  S12  1  0.750  0.723  0.099  1.0
  S  S13  1  0.250  0.277  0.901  1.0
  S  S14  1  0.750  0.223  0.401  1.0
  S  S15  1  0.250  0.777  0.599  1.0
  S  S16  1  0.750  0.581  0.401  1.0
  S  S17  1  0.250  0.419  0.599  1.0
  S  S18  1  0.250  0.919  0.901  1.0
  S  S19  1  0.750  0.584  0.823  1.0
[/CIF]
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The material structure described by CuTaS3 crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded in a 6-coordinate geometry to one S(2), two equivalent S(3), and three equivalent S(1) atoms. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ta(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Ta(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TaCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.512
_cell_length_b   9.530
_cell_length_c   11.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.938
_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  0.750  0.607  0.632  1.0
  Ta  Ta1  1  0.250  0.393  0.368  1.0
  Ta  Ta2  1  0.750  0.107  0.868  1.0
  Ta  Ta3  1  0.250  0.893  0.132  1.0
  Cu  Cu4  1  0.750  0.771  0.286  1.0
  Cu  Cu5  1  0.250  0.729  0.786  1.0
  Cu  Cu6  1  0.750  0.271  0.214  1.0
  Cu  Cu7  1  0.250  0.229  0.714  1.0
  S  S8  1  0.750  0.081  0.099  1.0
  S  S9  1  0.250  0.916  0.323  1.0
  S  S10  1  0.750  0.084  0.677  1.0
  S  S11  1  0.250  0.416  0.177  1.0
  S  S12  1  0.750  0.723  0.099  1.0
  S  S13  1  0.250  0.277  0.901  1.0
  S  S14  1  0.750  0.223  0.401  1.0
  S  S15  1  0.250  0.777  0.599  1.0
  S  S16  1  0.750  0.581  0.401  1.0
  S  S17  1  0.250  0.419  0.599  1.0
  S  S18  1  0.250  0.919  0.901  1.0
  S  S19  1  0.750  0.584  0.823  1.0
[/CIF]
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