The compound described by PBr5 is Iron carbide-like structured and crystallizes in the orthorhombic Pbcm space group. P(1) is bonded in a tetrahedral geometry to one Br(1), one Br(4), and two equivalent Br(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one P(1) and one Br(3) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one P(1) and one Br(3) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Br(1), one Br(4), and two equivalent Br(2) atoms. In the fourth Br site, Br(4) is bonded in a single-bond geometry to one P(1) and one Br(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.765
_cell_length_b   8.456
_cell_length_c   17.404
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   848.398
_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  0.023  0.750  0.365  1.0
  P  P1  1  0.023  0.250  0.135  1.0
  P  P2  1  0.977  0.250  0.635  1.0
  P  P3  1  0.977  0.750  0.865  1.0
  Br  Br4  1  0.175  0.750  0.758  1.0
  Br  Br5  1  0.175  0.250  0.742  1.0
  Br  Br6  1  0.825  0.250  0.242  1.0
  Br  Br7  1  0.825  0.750  0.258  1.0
  Br  Br8  1  0.758  0.960  0.871  1.0
  Br  Br9  1  0.758  0.040  0.629  1.0
  Br  Br10  1  0.242  0.460  0.129  1.0
  Br  Br11  1  0.242  0.540  0.371  1.0
  Br  Br12  1  0.242  0.040  0.129  1.0
  Br  Br13  1  0.242  0.960  0.371  1.0
  Br  Br14  1  0.758  0.540  0.871  1.0
  Br  Br15  1  0.758  0.460  0.629  1.0
  Br  Br16  1  0.439  0.750  0.603  1.0
  Br  Br17  1  0.439  0.250  0.897  1.0
  Br  Br18  1  0.561  0.250  0.397  1.0
  Br  Br19  1  0.561  0.750  0.103  1.0
  Br  Br20  1  0.786  0.750  0.462  1.0
  Br  Br21  1  0.786  0.250  0.038  1.0
  Br  Br22  1  0.214  0.250  0.538  1.0
  Br  Br23  1  0.214  0.750  0.962  1.0
[/CIF]
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The compound described by PBr5 is Iron carbide-like structured and crystallizes in the orthorhombic Pbcm space group. P(1) is bonded in a tetrahedral geometry to one Br(1), one Br(4), and two equivalent Br(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one P(1) and one Br(3) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one P(1) and one Br(3) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Br(1), one Br(4), and two equivalent Br(2) atoms. In the fourth Br site, Br(4) is bonded in a single-bond geometry to one P(1) and one Br(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.765
_cell_length_b   8.456
_cell_length_c   17.404
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   848.398
_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  0.023  0.750  0.365  1.0
  P  P1  1  0.023  0.250  0.135  1.0
  P  P2  1  0.977  0.250  0.635  1.0
  P  P3  1  0.977  0.750  0.865  1.0
  Br  Br4  1  0.175  0.750  0.758  1.0
  Br  Br5  1  0.175  0.250  0.742  1.0
  Br  Br6  1  0.825  0.250  0.242  1.0
  Br  Br7  1  0.825  0.750  0.258  1.0
  Br  Br8  1  0.758  0.960  0.871  1.0
  Br  Br9  1  0.758  0.040  0.629  1.0
  Br  Br10  1  0.242  0.460  0.129  1.0
  Br  Br11  1  0.242  0.540  0.371  1.0
  Br  Br12  1  0.242  0.040  0.129  1.0
  Br  Br13  1  0.242  0.960  0.371  1.0
  Br  Br14  1  0.758  0.540  0.871  1.0
  Br  Br15  1  0.758  0.460  0.629  1.0
  Br  Br16  1  0.439  0.750  0.603  1.0
  Br  Br17  1  0.439  0.250  0.897  1.0
  Br  Br18  1  0.561  0.250  0.397  1.0
  Br  Br19  1  0.561  0.750  0.103  1.0
  Br  Br20  1  0.786  0.750  0.462  1.0
  Br  Br21  1  0.786  0.250  0.038  1.0
  Br  Br22  1  0.214  0.250  0.538  1.0
  Br  Br23  1  0.214  0.750  0.962  1.0
[/CIF]
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