The material described by P2Se5 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four diphosphorus pentaselenide molecules. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(4), and one Se(5) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one Se(2), one Se(3), and one Se(5) atom. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one P(1) and one Se(2) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to one P(2) and one Se(1) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one P(2) and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one P(1) and one Se(3) atom. In the fifth Se site, Se(5) is bonded in an L-shaped geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_P2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   7.082
_cell_length_c   21.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.205
_symmetry_Int_Tables_number   1
_cell_volume   815.328
_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  0.311  0.277  0.334  1.0
  P  P1  1  0.189  0.723  0.834  1.0
  P  P2  1  0.689  0.723  0.666  1.0
  P  P3  1  0.811  0.277  0.166  1.0
  P  P4  1  0.701  0.282  0.450  1.0
  P  P5  1  0.799  0.718  0.950  1.0
  P  P6  1  0.299  0.718  0.550  1.0
  P  P7  1  0.201  0.282  0.050  1.0
  Se  Se8  1  0.655  0.558  0.310  1.0
  Se  Se9  1  0.845  0.442  0.810  1.0
  Se  Se10  1  0.345  0.442  0.690  1.0
  Se  Se11  1  0.155  0.558  0.190  1.0
  Se  Se12  1  0.930  0.567  0.395  1.0
  Se  Se13  1  0.570  0.433  0.895  1.0
  Se  Se14  1  0.070  0.433  0.605  1.0
  Se  Se15  1  0.430  0.567  0.105  1.0
  Se  Se16  1  0.662  0.000  0.395  1.0
  Se  Se17  1  0.838  1.000  0.895  1.0
  Se  Se18  1  0.338  1.000  0.605  1.0
  Se  Se19  1  0.162  0.000  0.105  1.0
  Se  Se20  1  0.387  1.000  0.311  1.0
  Se  Se21  1  0.113  0.000  0.811  1.0
  Se  Se22  1  0.613  0.000  0.689  1.0
  Se  Se23  1  0.887  1.000  0.189  1.0
  Se  Se24  1  0.321  0.276  0.441  1.0
  Se  Se25  1  0.179  0.724  0.941  1.0
  Se  Se26  1  0.679  0.724  0.559  1.0
  Se  Se27  1  0.821  0.276  0.059  1.0
[/CIF]
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The material described by P2Se5 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four diphosphorus pentaselenide molecules. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(4), and one Se(5) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one Se(2), one Se(3), and one Se(5) atom. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one P(1) and one Se(2) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to one P(2) and one Se(1) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one P(2) and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one P(1) and one Se(3) atom. In the fifth Se site, Se(5) is bonded in an L-shaped geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_P2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   7.082
_cell_length_c   21.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.205
_symmetry_Int_Tables_number   1
_cell_volume   815.328
_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  0.311  0.277  0.334  1.0
  P  P1  1  0.189  0.723  0.834  1.0
  P  P2  1  0.689  0.723  0.666  1.0
  P  P3  1  0.811  0.277  0.166  1.0
  P  P4  1  0.701  0.282  0.450  1.0
  P  P5  1  0.799  0.718  0.950  1.0
  P  P6  1  0.299  0.718  0.550  1.0
  P  P7  1  0.201  0.282  0.050  1.0
  Se  Se8  1  0.655  0.558  0.310  1.0
  Se  Se9  1  0.845  0.442  0.810  1.0
  Se  Se10  1  0.345  0.442  0.690  1.0
  Se  Se11  1  0.155  0.558  0.190  1.0
  Se  Se12  1  0.930  0.567  0.395  1.0
  Se  Se13  1  0.570  0.433  0.895  1.0
  Se  Se14  1  0.070  0.433  0.605  1.0
  Se  Se15  1  0.430  0.567  0.105  1.0
  Se  Se16  1  0.662  0.000  0.395  1.0
  Se  Se17  1  0.838  1.000  0.895  1.0
  Se  Se18  1  0.338  1.000  0.605  1.0
  Se  Se19  1  0.162  0.000  0.105  1.0
  Se  Se20  1  0.387  1.000  0.311  1.0
  Se  Se21  1  0.113  0.000  0.811  1.0
  Se  Se22  1  0.613  0.000  0.689  1.0
  Se  Se23  1  0.887  1.000  0.189  1.0
  Se  Se24  1  0.321  0.276  0.441  1.0
  Se  Se25  1  0.179  0.724  0.941  1.0
  Se  Se26  1  0.679  0.724  0.559  1.0
  Se  Se27  1  0.821  0.276  0.059  1.0
[/CIF]
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