The material structure described by PbPSe3 crystallizes in the monoclinic P2_1/c space group. Pb(1) is bonded in a 8-coordinate geometry to two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. is represented by the CIF card [CIF]
data_PPbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   7.041
_cell_length_c   11.915
_cell_angle_alpha   55.476
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.998
_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  0.393  0.378  0.063  1.0
  P  P1  1  0.107  0.378  0.563  1.0
  P  P2  1  0.607  0.622  0.937  1.0
  P  P3  1  0.893  0.622  0.437  1.0
  Pb  Pb4  1  0.883  0.284  0.251  1.0
  Pb  Pb5  1  0.383  0.716  0.249  1.0
  Pb  Pb6  1  0.117  0.716  0.749  1.0
  Pb  Pb7  1  0.617  0.284  0.751  1.0
  Se  Se8  1  0.800  0.773  0.544  1.0
  Se  Se9  1  0.806  0.396  0.942  1.0
  Se  Se10  1  0.694  0.396  0.442  1.0
  Se  Se11  1  0.300  0.227  0.956  1.0
  Se  Se12  1  0.501  0.126  0.264  1.0
  Se  Se13  1  0.999  0.126  0.764  1.0
  Se  Se14  1  0.194  0.604  0.058  1.0
  Se  Se15  1  0.200  0.227  0.456  1.0
  Se  Se16  1  0.499  0.874  0.736  1.0
  Se  Se17  1  0.306  0.604  0.558  1.0
  Se  Se18  1  0.001  0.874  0.236  1.0
  Se  Se19  1  0.700  0.773  0.044  1.0
[/CIF]
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The material structure described by PbPSe3 crystallizes in the monoclinic P2_1/c space group. Pb(1) is bonded in a 8-coordinate geometry to two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. is represented by the CIF card [CIF]
data_PPbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   7.041
_cell_length_c   11.915
_cell_angle_alpha   55.476
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.998
_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  0.393  0.378  0.063  1.0
  P  P1  1  0.107  0.378  0.563  1.0
  P  P2  1  0.607  0.622  0.937  1.0
  P  P3  1  0.893  0.622  0.437  1.0
  Pb  Pb4  1  0.883  0.284  0.251  1.0
  Pb  Pb5  1  0.383  0.716  0.249  1.0
  Pb  Pb6  1  0.117  0.716  0.749  1.0
  Pb  Pb7  1  0.617  0.284  0.751  1.0
  Se  Se8  1  0.800  0.773  0.544  1.0
  Se  Se9  1  0.806  0.396  0.942  1.0
  Se  Se10  1  0.694  0.396  0.442  1.0
  Se  Se11  1  0.300  0.227  0.956  1.0
  Se  Se12  1  0.501  0.126  0.264  1.0
  Se  Se13  1  0.999  0.126  0.764  1.0
  Se  Se14  1  0.194  0.604  0.058  1.0
  Se  Se15  1  0.200  0.227  0.456  1.0
  Se  Se16  1  0.499  0.874  0.736  1.0
  Se  Se17  1  0.306  0.604  0.558  1.0
  Se  Se18  1  0.001  0.874  0.236  1.0
  Se  Se19  1  0.700  0.773  0.044  1.0
[/CIF]
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