The crystal structure described by KBi(PSe3)2 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 9-coordinate geometry to one Se(3), one Se(6), two equivalent Se(4), two equivalent Se(5), and three equivalent Se(2) atoms. Bi(1) is bonded in a 7-coordinate geometry to one Se(4), one Se(5), one Se(6), two equivalent Se(1), and two equivalent Se(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(3), and one Se(5) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(4), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to two equivalent Bi(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(2) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent Bi(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Bi(1), and one P(2) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Bi(1), and one P(1) atom. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one K(1), one Bi(1), and one P(2) atom. is represented by the CIF card [CIF]
data_KBi(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.011
_cell_length_b   7.827
_cell_length_c   10.243
_cell_angle_alpha   90.000
_cell_angle_beta   91.514
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   561.840
_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  0.698  0.960  0.500  1.0
  K  K1  1  0.302  0.460  0.500  1.0
  Bi  Bi2  1  0.798  0.704  0.985  1.0
  Bi  Bi3  1  0.202  0.204  0.015  1.0
  P  P4  1  0.693  0.255  0.824  1.0
  P  P5  1  0.307  0.755  0.176  1.0
  P  P6  1  0.203  0.970  0.301  1.0
  P  P7  1  0.797  0.470  0.699  1.0
  Se  Se8  1  0.651  0.372  0.020  1.0
  Se  Se9  1  0.171  0.880  0.495  1.0
  Se  Se10  1  0.921  0.060  0.824  1.0
  Se  Se11  1  0.415  0.170  0.272  1.0
  Se  Se12  1  0.573  0.660  0.260  1.0
  Se  Se13  1  0.585  0.670  0.728  1.0
  Se  Se14  1  0.057  0.556  0.808  1.0
  Se  Se15  1  0.943  0.056  0.192  1.0
  Se  Se16  1  0.829  0.380  0.505  1.0
  Se  Se17  1  0.349  0.872  0.980  1.0
  Se  Se18  1  0.079  0.560  0.176  1.0
  Se  Se19  1  0.427  0.160  0.740  1.0
[/CIF]
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The crystal structure described by KBi(PSe3)2 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 9-coordinate geometry to one Se(3), one Se(6), two equivalent Se(4), two equivalent Se(5), and three equivalent Se(2) atoms. Bi(1) is bonded in a 7-coordinate geometry to one Se(4), one Se(5), one Se(6), two equivalent Se(1), and two equivalent Se(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(3), and one Se(5) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(4), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to two equivalent Bi(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(2) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent Bi(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Bi(1), and one P(2) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Bi(1), and one P(1) atom. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one K(1), one Bi(1), and one P(2) atom. is represented by the CIF card [CIF]
data_KBi(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.011
_cell_length_b   7.827
_cell_length_c   10.243
_cell_angle_alpha   90.000
_cell_angle_beta   91.514
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   561.840
_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  0.698  0.960  0.500  1.0
  K  K1  1  0.302  0.460  0.500  1.0
  Bi  Bi2  1  0.798  0.704  0.985  1.0
  Bi  Bi3  1  0.202  0.204  0.015  1.0
  P  P4  1  0.693  0.255  0.824  1.0
  P  P5  1  0.307  0.755  0.176  1.0
  P  P6  1  0.203  0.970  0.301  1.0
  P  P7  1  0.797  0.470  0.699  1.0
  Se  Se8  1  0.651  0.372  0.020  1.0
  Se  Se9  1  0.171  0.880  0.495  1.0
  Se  Se10  1  0.921  0.060  0.824  1.0
  Se  Se11  1  0.415  0.170  0.272  1.0
  Se  Se12  1  0.573  0.660  0.260  1.0
  Se  Se13  1  0.585  0.670  0.728  1.0
  Se  Se14  1  0.057  0.556  0.808  1.0
  Se  Se15  1  0.943  0.056  0.192  1.0
  Se  Se16  1  0.829  0.380  0.505  1.0
  Se  Se17  1  0.349  0.872  0.980  1.0
  Se  Se18  1  0.079  0.560  0.176  1.0
  Se  Se19  1  0.427  0.160  0.740  1.0
[/CIF]
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