The material described by NbCl5 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six NbCl5 clusters. Nb(1) is bonded to one Cl(1); one Cl(6); one Cl(8); one Cl(9); and two equivalent Cl(2,7) atoms to form edge-sharing NbCl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(8) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(9) is bonded in a water-like geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth Cl site, Cl(2,7) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth Cl site, Cl(6) is bonded in a water-like geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.007
_cell_length_b   13.135
_cell_length_c   13.135
_cell_angle_alpha   87.574
_cell_angle_beta   89.663
_cell_angle_gamma   89.663
_symmetry_Int_Tables_number   1
_cell_volume   1035.369
_cell_formula_units_Z   6
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  0.477  0.223  0.443  1.0
  Nb  Nb1  1  0.523  0.557  0.777  1.0
  Nb  Nb2  1  0.523  0.777  0.557  1.0
  Nb  Nb3  1  0.477  0.443  0.223  1.0
  Nb  Nb4  1  0.000  0.890  0.110  1.0
  Nb  Nb5  1  0.000  0.110  0.890  1.0
  Cl  Cl6  1  0.248  0.335  0.529  1.0
  Cl  Cl7  1  0.752  0.471  0.665  1.0
  Cl  Cl8  1  0.752  0.665  0.471  1.0
  Cl  Cl9  1  0.248  0.529  0.335  1.0
  Cl  Cl10  1  0.715  0.199  0.577  1.0
  Cl  Cl11  1  0.285  0.423  0.801  1.0
  Cl  Cl12  1  0.760  0.244  0.866  1.0
  Cl  Cl13  1  0.240  0.134  0.756  1.0
  Cl  Cl14  1  0.240  0.756  0.134  1.0
  Cl  Cl15  1  0.760  0.866  0.244  1.0
  Cl  Cl16  1  0.223  0.196  0.002  1.0
  Cl  Cl17  1  0.777  0.998  0.804  1.0
  Cl  Cl18  1  0.777  0.804  0.998  1.0
  Cl  Cl19  1  0.223  0.002  0.196  1.0
  Cl  Cl20  1  0.779  0.050  0.050  1.0
  Cl  Cl21  1  0.221  0.950  0.950  1.0
  Cl  Cl22  1  0.260  0.283  0.283  1.0
  Cl  Cl23  1  0.740  0.717  0.717  1.0
  Cl  Cl24  1  0.240  0.467  0.090  1.0
  Cl  Cl25  1  0.760  0.910  0.533  1.0
  Cl  Cl26  1  0.760  0.533  0.910  1.0
  Cl  Cl27  1  0.240  0.090  0.467  1.0
  Cl  Cl28  1  0.706  0.331  0.137  1.0
  Cl  Cl29  1  0.294  0.863  0.669  1.0
  Cl  Cl30  1  0.294  0.669  0.863  1.0
  Cl  Cl31  1  0.706  0.137  0.331  1.0
  Cl  Cl32  1  0.695  0.384  0.384  1.0
  Cl  Cl33  1  0.305  0.616  0.616  1.0
  Cl  Cl34  1  0.715  0.577  0.199  1.0
  Cl  Cl35  1  0.285  0.801  0.423  1.0
[/CIF]
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The material described by NbCl5 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six NbCl5 clusters. Nb(1) is bonded to one Cl(1); one Cl(6); one Cl(8); one Cl(9); and two equivalent Cl(2,7) atoms to form edge-sharing NbCl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(8) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(9) is bonded in a water-like geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth Cl site, Cl(2,7) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth Cl site, Cl(6) is bonded in a water-like geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.007
_cell_length_b   13.135
_cell_length_c   13.135
_cell_angle_alpha   87.574
_cell_angle_beta   89.663
_cell_angle_gamma   89.663
_symmetry_Int_Tables_number   1
_cell_volume   1035.369
_cell_formula_units_Z   6
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  0.477  0.223  0.443  1.0
  Nb  Nb1  1  0.523  0.557  0.777  1.0
  Nb  Nb2  1  0.523  0.777  0.557  1.0
  Nb  Nb3  1  0.477  0.443  0.223  1.0
  Nb  Nb4  1  0.000  0.890  0.110  1.0
  Nb  Nb5  1  0.000  0.110  0.890  1.0
  Cl  Cl6  1  0.248  0.335  0.529  1.0
  Cl  Cl7  1  0.752  0.471  0.665  1.0
  Cl  Cl8  1  0.752  0.665  0.471  1.0
  Cl  Cl9  1  0.248  0.529  0.335  1.0
  Cl  Cl10  1  0.715  0.199  0.577  1.0
  Cl  Cl11  1  0.285  0.423  0.801  1.0
  Cl  Cl12  1  0.760  0.244  0.866  1.0
  Cl  Cl13  1  0.240  0.134  0.756  1.0
  Cl  Cl14  1  0.240  0.756  0.134  1.0
  Cl  Cl15  1  0.760  0.866  0.244  1.0
  Cl  Cl16  1  0.223  0.196  0.002  1.0
  Cl  Cl17  1  0.777  0.998  0.804  1.0
  Cl  Cl18  1  0.777  0.804  0.998  1.0
  Cl  Cl19  1  0.223  0.002  0.196  1.0
  Cl  Cl20  1  0.779  0.050  0.050  1.0
  Cl  Cl21  1  0.221  0.950  0.950  1.0
  Cl  Cl22  1  0.260  0.283  0.283  1.0
  Cl  Cl23  1  0.740  0.717  0.717  1.0
  Cl  Cl24  1  0.240  0.467  0.090  1.0
  Cl  Cl25  1  0.760  0.910  0.533  1.0
  Cl  Cl26  1  0.760  0.533  0.910  1.0
  Cl  Cl27  1  0.240  0.090  0.467  1.0
  Cl  Cl28  1  0.706  0.331  0.137  1.0
  Cl  Cl29  1  0.294  0.863  0.669  1.0
  Cl  Cl30  1  0.294  0.669  0.863  1.0
  Cl  Cl31  1  0.706  0.137  0.331  1.0
  Cl  Cl32  1  0.695  0.384  0.384  1.0
  Cl  Cl33  1  0.305  0.616  0.616  1.0
  Cl  Cl34  1  0.715  0.577  0.199  1.0
  Cl  Cl35  1  0.285  0.801  0.423  1.0
[/CIF]
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