The crystal structure described by TaP4S4Cl5 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S4Cl5 clusters. Ta(1) is bonded in a 6-coordinate geometry to one P(2), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted L-shaped geometry to one P(2), one S(1), and one S(4) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one Ta(1), one P(1), one S(2), and one S(3) atom. In the third P site, P(3) is bonded in a distorted L-shaped geometry to one P(4), one S(1), and one S(2) atom. In the fourth P site, P(4) is bonded in a distorted L-shaped geometry to one P(3), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one P(1) and one P(3) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one P(2) and one P(3) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one P(2) and one P(4) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one P(1) and one P(4) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Ta(1) atom. is represented by the CIF file [CIF]
data_TaP4S4Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.087
_cell_length_b   9.639
_cell_length_c   14.117
_cell_angle_alpha   103.633
_cell_angle_beta   86.894
_cell_angle_gamma   111.151
_symmetry_Int_Tables_number   1
_cell_volume   873.495
_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
  Ta  Ta0  1  0.868  0.263  0.168  1.0
  Ta  Ta1  1  0.132  0.737  0.832  1.0
  P  P2  1  0.882  0.615  0.425  1.0
  P  P3  1  0.118  0.385  0.575  1.0
  P  P4  1  0.881  0.560  0.251  1.0
  P  P5  1  0.119  0.440  0.749  1.0
  P  P6  1  0.927  0.083  0.665  1.0
  P  P7  1  0.290  0.177  0.670  1.0
  P  P8  1  0.710  0.823  0.330  1.0
  P  P9  1  0.073  0.917  0.335  1.0
  S  S10  1  0.874  0.172  0.548  1.0
  S  S11  1  0.126  0.747  0.222  1.0
  S  S12  1  0.646  0.624  0.215  1.0
  S  S13  1  0.874  0.253  0.778  1.0
  S  S14  1  0.126  0.828  0.452  1.0
  S  S15  1  0.649  0.707  0.445  1.0
  S  S16  1  0.351  0.293  0.555  1.0
  S  S17  1  0.354  0.376  0.785  1.0
  Cl  Cl18  1  0.887  0.622  0.935  1.0
  Cl  Cl19  1  0.142  0.983  0.884  1.0
  Cl  Cl20  1  0.383  0.748  0.936  1.0
  Cl  Cl21  1  0.113  0.378  0.065  1.0
  Cl  Cl22  1  0.625  0.219  0.289  1.0
  Cl  Cl23  1  0.375  0.781  0.711  1.0
  Cl  Cl24  1  0.123  0.342  0.290  1.0
  Cl  Cl25  1  0.877  0.658  0.710  1.0
  Cl  Cl26  1  0.617  0.252  0.064  1.0
  Cl  Cl27  1  0.858  0.017  0.116  1.0
[/CIF]
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The crystal structure described by TaP4S4Cl5 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S4Cl5 clusters. Ta(1) is bonded in a 6-coordinate geometry to one P(2), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted L-shaped geometry to one P(2), one S(1), and one S(4) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one Ta(1), one P(1), one S(2), and one S(3) atom. In the third P site, P(3) is bonded in a distorted L-shaped geometry to one P(4), one S(1), and one S(2) atom. In the fourth P site, P(4) is bonded in a distorted L-shaped geometry to one P(3), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one P(1) and one P(3) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one P(2) and one P(3) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one P(2) and one P(4) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one P(1) and one P(4) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Ta(1) atom. is represented by the CIF file [CIF]
data_TaP4S4Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.087
_cell_length_b   9.639
_cell_length_c   14.117
_cell_angle_alpha   103.633
_cell_angle_beta   86.894
_cell_angle_gamma   111.151
_symmetry_Int_Tables_number   1
_cell_volume   873.495
_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
  Ta  Ta0  1  0.868  0.263  0.168  1.0
  Ta  Ta1  1  0.132  0.737  0.832  1.0
  P  P2  1  0.882  0.615  0.425  1.0
  P  P3  1  0.118  0.385  0.575  1.0
  P  P4  1  0.881  0.560  0.251  1.0
  P  P5  1  0.119  0.440  0.749  1.0
  P  P6  1  0.927  0.083  0.665  1.0
  P  P7  1  0.290  0.177  0.670  1.0
  P  P8  1  0.710  0.823  0.330  1.0
  P  P9  1  0.073  0.917  0.335  1.0
  S  S10  1  0.874  0.172  0.548  1.0
  S  S11  1  0.126  0.747  0.222  1.0
  S  S12  1  0.646  0.624  0.215  1.0
  S  S13  1  0.874  0.253  0.778  1.0
  S  S14  1  0.126  0.828  0.452  1.0
  S  S15  1  0.649  0.707  0.445  1.0
  S  S16  1  0.351  0.293  0.555  1.0
  S  S17  1  0.354  0.376  0.785  1.0
  Cl  Cl18  1  0.887  0.622  0.935  1.0
  Cl  Cl19  1  0.142  0.983  0.884  1.0
  Cl  Cl20  1  0.383  0.748  0.936  1.0
  Cl  Cl21  1  0.113  0.378  0.065  1.0
  Cl  Cl22  1  0.625  0.219  0.289  1.0
  Cl  Cl23  1  0.375  0.781  0.711  1.0
  Cl  Cl24  1  0.123  0.342  0.290  1.0
  Cl  Cl25  1  0.877  0.658  0.710  1.0
  Cl  Cl26  1  0.617  0.252  0.064  1.0
  Cl  Cl27  1  0.858  0.017  0.116  1.0
[/CIF]
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