The material described by CsPbPSe4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to one Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Pb(1) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), and four equivalent Se(2) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 1-coordinate geometry to four equivalent Cs(1), one Pb(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Pb(1), and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one Cs(1), one Pb(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CsPPbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   7.221
_cell_length_c   18.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   923.149
_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
  Cs  Cs0  1  0.050  0.750  0.707  1.0
  Cs  Cs1  1  0.450  0.750  0.207  1.0
  Cs  Cs2  1  0.950  0.250  0.293  1.0
  Cs  Cs3  1  0.550  0.250  0.793  1.0
  P  P4  1  0.218  0.750  0.405  1.0
  P  P5  1  0.282  0.750  0.905  1.0
  P  P6  1  0.782  0.250  0.595  1.0
  P  P7  1  0.718  0.250  0.095  1.0
  Pb  Pb8  1  0.710  0.750  0.482  1.0
  Pb  Pb9  1  0.790  0.750  0.982  1.0
  Pb  Pb10  1  0.290  0.250  0.518  1.0
  Pb  Pb11  1  0.210  0.250  0.018  1.0
  Se  Se12  1  0.944  0.750  0.342  1.0
  Se  Se13  1  0.556  0.750  0.842  1.0
  Se  Se14  1  0.056  0.250  0.658  1.0
  Se  Se15  1  0.444  0.250  0.158  1.0
  Se  Se16  1  0.597  0.002  0.617  1.0
  Se  Se17  1  0.903  0.498  0.117  1.0
  Se  Se18  1  0.403  0.502  0.383  1.0
  Se  Se19  1  0.097  0.998  0.883  1.0
  Se  Se20  1  0.403  0.998  0.383  1.0
  Se  Se21  1  0.097  0.502  0.883  1.0
  Se  Se22  1  0.597  0.498  0.617  1.0
  Se  Se23  1  0.903  0.002  0.117  1.0
  Se  Se24  1  0.149  0.750  0.520  1.0
  Se  Se25  1  0.351  0.750  0.020  1.0
  Se  Se26  1  0.851  0.250  0.480  1.0
  Se  Se27  1  0.649  0.250  0.980  1.0
[/CIF]
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The material described by CsPbPSe4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to one Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Pb(1) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), and four equivalent Se(2) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 1-coordinate geometry to four equivalent Cs(1), one Pb(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Pb(1), and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one Cs(1), one Pb(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CsPPbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   7.221
_cell_length_c   18.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   923.149
_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
  Cs  Cs0  1  0.050  0.750  0.707  1.0
  Cs  Cs1  1  0.450  0.750  0.207  1.0
  Cs  Cs2  1  0.950  0.250  0.293  1.0
  Cs  Cs3  1  0.550  0.250  0.793  1.0
  P  P4  1  0.218  0.750  0.405  1.0
  P  P5  1  0.282  0.750  0.905  1.0
  P  P6  1  0.782  0.250  0.595  1.0
  P  P7  1  0.718  0.250  0.095  1.0
  Pb  Pb8  1  0.710  0.750  0.482  1.0
  Pb  Pb9  1  0.790  0.750  0.982  1.0
  Pb  Pb10  1  0.290  0.250  0.518  1.0
  Pb  Pb11  1  0.210  0.250  0.018  1.0
  Se  Se12  1  0.944  0.750  0.342  1.0
  Se  Se13  1  0.556  0.750  0.842  1.0
  Se  Se14  1  0.056  0.250  0.658  1.0
  Se  Se15  1  0.444  0.250  0.158  1.0
  Se  Se16  1  0.597  0.002  0.617  1.0
  Se  Se17  1  0.903  0.498  0.117  1.0
  Se  Se18  1  0.403  0.502  0.383  1.0
  Se  Se19  1  0.097  0.998  0.883  1.0
  Se  Se20  1  0.403  0.998  0.383  1.0
  Se  Se21  1  0.097  0.502  0.883  1.0
  Se  Se22  1  0.597  0.498  0.617  1.0
  Se  Se23  1  0.903  0.002  0.117  1.0
  Se  Se24  1  0.149  0.750  0.520  1.0
  Se  Se25  1  0.351  0.750  0.020  1.0
  Se  Se26  1  0.851  0.250  0.480  1.0
  Se  Se27  1  0.649  0.250  0.980  1.0
[/CIF]
.