The material described by Na2(TaS2)3 crystallizes in the trigonal R32 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent S(1) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. In the second Ta site, Ta(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. In the third Ta site, Ta(3) is bonded to six equivalent S(2) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two inequivalent S sites. In the first S site, S(2) is bonded to one Na(1), one Na(2), and three equivalent Ta(3) atoms to form a mixture of corner, face, and edge-sharing SNa2Ta3 square pyramids. In the second S site, S(1) is bonded to one Na(1), one Na(2), one Ta(2), and two equivalent Ta(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNa2Ta3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Na2(TaS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.778
_cell_length_b   14.778
_cell_length_c   14.778
_cell_angle_alpha   22.775
_cell_angle_beta   22.775
_cell_angle_gamma   22.775
_symmetry_Int_Tables_number   1
_cell_volume   424.372
_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
  Na  Na0  1  0.917  0.917  0.917  1.0
  Na  Na1  1  0.583  0.583  0.583  1.0
  Na  Na2  1  0.417  0.417  0.417  1.0
  Na  Na3  1  0.083  0.083  0.083  1.0
  Ta  Ta4  1  0.333  0.333  0.333  1.0
  Ta  Ta5  1  0.667  0.667  0.667  1.0
  Ta  Ta6  1  0.000  0.000  0.000  1.0
  Ta  Ta7  1  0.833  0.167  0.500  1.0
  Ta  Ta8  1  0.500  0.833  0.167  1.0
  Ta  Ta9  1  0.167  0.500  0.833  1.0
  S  S10  1  0.965  0.630  0.298  1.0
  S  S11  1  0.298  0.965  0.630  1.0
  S  S12  1  0.630  0.298  0.965  1.0
  S  S13  1  0.702  0.370  0.035  1.0
  S  S14  1  0.035  0.702  0.370  1.0
  S  S15  1  0.370  0.035  0.702  1.0
  S  S16  1  0.870  0.535  0.202  1.0
  S  S17  1  0.202  0.870  0.535  1.0
  S  S18  1  0.535  0.202  0.870  1.0
  S  S19  1  0.798  0.465  0.130  1.0
  S  S20  1  0.130  0.798  0.465  1.0
  S  S21  1  0.465  0.130  0.798  1.0
[/CIF]
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The material described by Na2(TaS2)3 crystallizes in the trigonal R32 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent S(1) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. In the second Ta site, Ta(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. In the third Ta site, Ta(3) is bonded to six equivalent S(2) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two inequivalent S sites. In the first S site, S(2) is bonded to one Na(1), one Na(2), and three equivalent Ta(3) atoms to form a mixture of corner, face, and edge-sharing SNa2Ta3 square pyramids. In the second S site, S(1) is bonded to one Na(1), one Na(2), one Ta(2), and two equivalent Ta(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNa2Ta3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Na2(TaS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.778
_cell_length_b   14.778
_cell_length_c   14.778
_cell_angle_alpha   22.775
_cell_angle_beta   22.775
_cell_angle_gamma   22.775
_symmetry_Int_Tables_number   1
_cell_volume   424.372
_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
  Na  Na0  1  0.917  0.917  0.917  1.0
  Na  Na1  1  0.583  0.583  0.583  1.0
  Na  Na2  1  0.417  0.417  0.417  1.0
  Na  Na3  1  0.083  0.083  0.083  1.0
  Ta  Ta4  1  0.333  0.333  0.333  1.0
  Ta  Ta5  1  0.667  0.667  0.667  1.0
  Ta  Ta6  1  0.000  0.000  0.000  1.0
  Ta  Ta7  1  0.833  0.167  0.500  1.0
  Ta  Ta8  1  0.500  0.833  0.167  1.0
  Ta  Ta9  1  0.167  0.500  0.833  1.0
  S  S10  1  0.965  0.630  0.298  1.0
  S  S11  1  0.298  0.965  0.630  1.0
  S  S12  1  0.630  0.298  0.965  1.0
  S  S13  1  0.702  0.370  0.035  1.0
  S  S14  1  0.035  0.702  0.370  1.0
  S  S15  1  0.370  0.035  0.702  1.0
  S  S16  1  0.870  0.535  0.202  1.0
  S  S17  1  0.202  0.870  0.535  1.0
  S  S18  1  0.535  0.202  0.870  1.0
  S  S19  1  0.798  0.465  0.130  1.0
  S  S20  1  0.130  0.798  0.465  1.0
  S  S21  1  0.465  0.130  0.798  1.0
[/CIF]
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