The material structure described by (Nb(SCl2)2)4(O2)5Cl2 is Indium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two hydrochloric acid atoms, ten water atoms, and two Nb(SCl2)2 clusters. In each Nb(SCl2)2 cluster, Nb(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. S(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent S(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2S4Cl9O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.639
_cell_length_b   7.582
_cell_length_c   10.230
_cell_angle_alpha   111.751
_cell_angle_beta   111.921
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   503.910
_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
  Nb  Nb0  1  0.119  0.119  0.237  1.0
  Nb  Nb1  1  0.881  0.881  0.763  1.0
  S  S2  1  0.824  0.132  0.000  1.0
  S  S3  1  0.176  0.132  0.000  1.0
  S  S4  1  0.176  0.868  0.000  1.0
  S  S5  1  0.824  0.868  0.000  1.0
  Cl  Cl6  1  0.894  0.175  0.350  1.0
  Cl  Cl7  1  0.106  0.825  0.650  1.0
  Cl  Cl8  1  0.457  0.175  0.350  1.0
  Cl  Cl9  1  0.543  0.825  0.650  1.0
  Cl  Cl10  1  0.162  0.456  0.325  1.0
  Cl  Cl11  1  0.838  0.131  0.675  1.0
  Cl  Cl12  1  0.162  0.869  0.325  1.0
  Cl  Cl13  1  0.838  0.544  0.675  1.0
  Cl  Cl14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.383  0.583  0.766  1.0
  O  O16  1  0.617  0.817  0.234  1.0
  O  O17  1  0.383  0.183  0.766  1.0
  O  O18  1  0.617  0.417  0.234  1.0
  O  O19  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by (Nb(SCl2)2)4(O2)5Cl2 is Indium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two hydrochloric acid atoms, ten water atoms, and two Nb(SCl2)2 clusters. In each Nb(SCl2)2 cluster, Nb(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. S(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent S(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2S4Cl9O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.639
_cell_length_b   7.582
_cell_length_c   10.230
_cell_angle_alpha   111.751
_cell_angle_beta   111.921
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   503.910
_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
  Nb  Nb0  1  0.119  0.119  0.237  1.0
  Nb  Nb1  1  0.881  0.881  0.763  1.0
  S  S2  1  0.824  0.132  0.000  1.0
  S  S3  1  0.176  0.132  0.000  1.0
  S  S4  1  0.176  0.868  0.000  1.0
  S  S5  1  0.824  0.868  0.000  1.0
  Cl  Cl6  1  0.894  0.175  0.350  1.0
  Cl  Cl7  1  0.106  0.825  0.650  1.0
  Cl  Cl8  1  0.457  0.175  0.350  1.0
  Cl  Cl9  1  0.543  0.825  0.650  1.0
  Cl  Cl10  1  0.162  0.456  0.325  1.0
  Cl  Cl11  1  0.838  0.131  0.675  1.0
  Cl  Cl12  1  0.162  0.869  0.325  1.0
  Cl  Cl13  1  0.838  0.544  0.675  1.0
  Cl  Cl14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.383  0.583  0.766  1.0
  O  O16  1  0.617  0.817  0.234  1.0
  O  O17  1  0.383  0.183  0.766  1.0
  O  O18  1  0.617  0.417  0.234  1.0
  O  O19  1  0.000  0.500  0.000  1.0
[/CIF]
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