The material structure described by PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P(2) is bonded in an octahedral geometry to one Cl(2), one Cl(3), and four equivalent Cl(4) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(4) 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. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one P(2) atom. is represented by the CIF file [CIF]
data_PCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.501
_cell_length_b   9.388
_cell_length_c   9.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   661.125
_cell_formula_units_Z   4
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  0.000  0.750  0.250  1.0
  P  P1  1  0.000  0.250  0.750  1.0
  P  P2  1  0.623  0.250  0.250  1.0
  P  P3  1  0.377  0.750  0.750  1.0
  Cl  Cl4  1  0.150  0.296  0.588  1.0
  Cl  Cl5  1  0.150  0.912  0.296  1.0
  Cl  Cl6  1  0.150  0.588  0.204  1.0
  Cl  Cl7  1  0.150  0.204  0.912  1.0
  Cl  Cl8  1  0.850  0.704  0.412  1.0
  Cl  Cl9  1  0.850  0.088  0.704  1.0
  Cl  Cl10  1  0.850  0.412  0.796  1.0
  Cl  Cl11  1  0.850  0.796  0.088  1.0
  Cl  Cl12  1  0.908  0.250  0.250  1.0
  Cl  Cl13  1  0.092  0.750  0.750  1.0
  Cl  Cl14  1  0.331  0.250  0.250  1.0
  Cl  Cl15  1  0.669  0.750  0.750  1.0
  Cl  Cl16  1  0.620  0.337  0.462  1.0
  Cl  Cl17  1  0.620  0.038  0.337  1.0
  Cl  Cl18  1  0.620  0.462  0.163  1.0
  Cl  Cl19  1  0.620  0.163  0.038  1.0
  Cl  Cl20  1  0.380  0.663  0.538  1.0
  Cl  Cl21  1  0.380  0.962  0.663  1.0
  Cl  Cl22  1  0.380  0.538  0.837  1.0
  Cl  Cl23  1  0.380  0.837  0.962  1.0
[/CIF]
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The material structure described by PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P(2) is bonded in an octahedral geometry to one Cl(2), one Cl(3), and four equivalent Cl(4) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(4) 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. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one P(2) atom. is represented by the CIF file [CIF]
data_PCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.501
_cell_length_b   9.388
_cell_length_c   9.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   661.125
_cell_formula_units_Z   4
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  0.000  0.750  0.250  1.0
  P  P1  1  0.000  0.250  0.750  1.0
  P  P2  1  0.623  0.250  0.250  1.0
  P  P3  1  0.377  0.750  0.750  1.0
  Cl  Cl4  1  0.150  0.296  0.588  1.0
  Cl  Cl5  1  0.150  0.912  0.296  1.0
  Cl  Cl6  1  0.150  0.588  0.204  1.0
  Cl  Cl7  1  0.150  0.204  0.912  1.0
  Cl  Cl8  1  0.850  0.704  0.412  1.0
  Cl  Cl9  1  0.850  0.088  0.704  1.0
  Cl  Cl10  1  0.850  0.412  0.796  1.0
  Cl  Cl11  1  0.850  0.796  0.088  1.0
  Cl  Cl12  1  0.908  0.250  0.250  1.0
  Cl  Cl13  1  0.092  0.750  0.750  1.0
  Cl  Cl14  1  0.331  0.250  0.250  1.0
  Cl  Cl15  1  0.669  0.750  0.750  1.0
  Cl  Cl16  1  0.620  0.337  0.462  1.0
  Cl  Cl17  1  0.620  0.038  0.337  1.0
  Cl  Cl18  1  0.620  0.462  0.163  1.0
  Cl  Cl19  1  0.620  0.163  0.038  1.0
  Cl  Cl20  1  0.380  0.663  0.538  1.0
  Cl  Cl21  1  0.380  0.962  0.663  1.0
  Cl  Cl22  1  0.380  0.538  0.837  1.0
  Cl  Cl23  1  0.380  0.837  0.962  1.0
[/CIF]
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