The compound described by K2Fe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to two equivalent Se(2), three equivalent Se(3), and four equivalent Se(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. P(1) is bonded in a 4-coordinate 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 3-coordinate geometry to four equivalent K(1), one Fe(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted see-saw-like geometry to two equivalent K(1), one Fe(1), and one P(1) atom. In the third Se site, Se(3) is bonded to three equivalent K(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing SeK3FeP trigonal bipyramids. is represented by the CIF file [CIF]
data_K2Fe(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.040
_cell_length_b   6.433
_cell_length_c   8.903
_cell_angle_alpha   57.836
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.181
_cell_formula_units_Z   2
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
  K  K0  1  0.307  0.819  0.456  1.0
  K  K1  1  0.193  0.819  0.956  1.0
  K  K2  1  0.693  0.181  0.544  1.0
  K  K3  1  0.807  0.181  0.044  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  P  P6  1  0.967  0.852  0.632  1.0
  P  P7  1  0.533  0.852  0.132  1.0
  P  P8  1  0.033  0.148  0.368  1.0
  P  P9  1  0.467  0.148  0.868  1.0
  Se  Se10  1  0.833  0.707  0.565  1.0
  Se  Se11  1  0.667  0.707  0.065  1.0
  Se  Se12  1  0.167  0.293  0.435  1.0
  Se  Se13  1  0.333  0.293  0.935  1.0
  Se  Se14  1  0.083  0.557  0.747  1.0
  Se  Se15  1  0.417  0.557  0.247  1.0
  Se  Se16  1  0.917  0.443  0.253  1.0
  Se  Se17  1  0.583  0.443  0.753  1.0
  Se  Se18  1  0.944  0.063  0.760  1.0
  Se  Se19  1  0.556  0.063  0.260  1.0
  Se  Se20  1  0.056  0.937  0.240  1.0
  Se  Se21  1  0.444  0.937  0.740  1.0
[/CIF]
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The compound described by K2Fe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to two equivalent Se(2), three equivalent Se(3), and four equivalent Se(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. P(1) is bonded in a 4-coordinate 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 3-coordinate geometry to four equivalent K(1), one Fe(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted see-saw-like geometry to two equivalent K(1), one Fe(1), and one P(1) atom. In the third Se site, Se(3) is bonded to three equivalent K(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing SeK3FeP trigonal bipyramids. is represented by the CIF file [CIF]
data_K2Fe(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.040
_cell_length_b   6.433
_cell_length_c   8.903
_cell_angle_alpha   57.836
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.181
_cell_formula_units_Z   2
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
  K  K0  1  0.307  0.819  0.456  1.0
  K  K1  1  0.193  0.819  0.956  1.0
  K  K2  1  0.693  0.181  0.544  1.0
  K  K3  1  0.807  0.181  0.044  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  P  P6  1  0.967  0.852  0.632  1.0
  P  P7  1  0.533  0.852  0.132  1.0
  P  P8  1  0.033  0.148  0.368  1.0
  P  P9  1  0.467  0.148  0.868  1.0
  Se  Se10  1  0.833  0.707  0.565  1.0
  Se  Se11  1  0.667  0.707  0.065  1.0
  Se  Se12  1  0.167  0.293  0.435  1.0
  Se  Se13  1  0.333  0.293  0.935  1.0
  Se  Se14  1  0.083  0.557  0.747  1.0
  Se  Se15  1  0.417  0.557  0.247  1.0
  Se  Se16  1  0.917  0.443  0.253  1.0
  Se  Se17  1  0.583  0.443  0.753  1.0
  Se  Se18  1  0.944  0.063  0.760  1.0
  Se  Se19  1  0.556  0.063  0.260  1.0
  Se  Se20  1  0.056  0.937  0.240  1.0
  Se  Se21  1  0.444  0.937  0.740  1.0
[/CIF]
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