The compound described by PCl5 is alpha bismuth trifluoride structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, two hydrochloric acid atoms, and two PCl6 clusters. In each PCl6 cluster, P(2) is bonded in an octahedral geometry to two equivalent Cl(1) and four equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one P(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.345
_cell_length_b   8.520
_cell_length_c   9.050
_cell_angle_alpha   118.027
_cell_angle_beta   89.976
_cell_angle_gamma   119.332
_symmetry_Int_Tables_number   1
_cell_volume   472.630
_cell_formula_units_Z   3
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
  P  P0  1  0.265  0.531  0.788  1.0
  P  P1  1  0.735  0.469  0.212  1.0
  P  P2  1  0.500  0.000  0.500  1.0
  Cl  Cl3  1  0.338  0.676  0.438  1.0
  Cl  Cl4  1  0.641  0.917  0.305  1.0
  Cl  Cl5  1  0.149  0.297  0.542  1.0
  Cl  Cl6  1  0.544  0.706  0.841  1.0
  Cl  Cl7  1  0.662  0.324  0.562  1.0
  Cl  Cl8  1  0.723  0.082  0.695  1.0
  Cl  Cl9  1  0.277  0.918  0.305  1.0
  Cl  Cl10  1  0.797  0.593  0.068  1.0
  Cl  Cl11  1  0.456  0.294  0.159  1.0
  Cl  Cl12  1  0.203  0.407  0.932  1.0
  Cl  Cl13  1  0.851  0.703  0.458  1.0
  Cl  Cl14  1  0.359  0.083  0.695  1.0
  Cl  Cl15  1  0.161  0.706  0.840  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.839  0.294  0.160  1.0
[/CIF]
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The compound described by PCl5 is alpha bismuth trifluoride structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, two hydrochloric acid atoms, and two PCl6 clusters. In each PCl6 cluster, P(2) is bonded in an octahedral geometry to two equivalent Cl(1) and four equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one P(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.345
_cell_length_b   8.520
_cell_length_c   9.050
_cell_angle_alpha   118.027
_cell_angle_beta   89.976
_cell_angle_gamma   119.332
_symmetry_Int_Tables_number   1
_cell_volume   472.630
_cell_formula_units_Z   3
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
  P  P0  1  0.265  0.531  0.788  1.0
  P  P1  1  0.735  0.469  0.212  1.0
  P  P2  1  0.500  0.000  0.500  1.0
  Cl  Cl3  1  0.338  0.676  0.438  1.0
  Cl  Cl4  1  0.641  0.917  0.305  1.0
  Cl  Cl5  1  0.149  0.297  0.542  1.0
  Cl  Cl6  1  0.544  0.706  0.841  1.0
  Cl  Cl7  1  0.662  0.324  0.562  1.0
  Cl  Cl8  1  0.723  0.082  0.695  1.0
  Cl  Cl9  1  0.277  0.918  0.305  1.0
  Cl  Cl10  1  0.797  0.593  0.068  1.0
  Cl  Cl11  1  0.456  0.294  0.159  1.0
  Cl  Cl12  1  0.203  0.407  0.932  1.0
  Cl  Cl13  1  0.851  0.703  0.458  1.0
  Cl  Cl14  1  0.359  0.083  0.695  1.0
  Cl  Cl15  1  0.161  0.706  0.840  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.839  0.294  0.160  1.0
[/CIF]
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