The material structure described by K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), three equivalent Se(2), and three equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. La(1) is bonded to four equivalent Se(1) and four equivalent Se(2) atoms to form distorted LaSe8 hexagonal bipyramids that share edges with four equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form PSe4 tetrahedra that share  an edgeedge with one La(1)Se8 hexagonal bipyramid. There are four inequivalent Se sites. In the first Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(1) atom. In the second Se site, Se(4) is bonded to one K(1), two equivalent K(2), two equivalent K(3), and one P(1) atom to form a mixture of distorted edge and corner-sharing SeK5P octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the third Se site, Se(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one La(1), and one P(1) atom. In the fourth Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one La(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K8La(PSe4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.836
_cell_length_b   11.836
_cell_length_c   11.836
_cell_angle_alpha   133.790
_cell_angle_beta   127.989
_cell_angle_gamma   72.090
_symmetry_Int_Tables_number   1
_cell_volume   922.594
_cell_formula_units_Z   1
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  0.836  0.203  0.875  1.0
  K  K1  1  0.672  0.797  0.633  1.0
  K  K2  1  0.164  0.039  0.367  1.0
  K  K3  1  0.328  0.961  0.125  1.0
  K  K4  1  0.743  0.743  0.000  1.0
  K  K5  1  0.257  0.257  0.000  1.0
  K  K6  1  0.765  0.265  0.500  1.0
  K  K7  1  0.235  0.735  0.500  1.0
  La  La8  1  0.500  0.500  0.000  1.0
  P  P9  1  0.378  0.421  0.546  1.0
  P  P10  1  0.125  0.579  0.958  1.0
  P  P11  1  0.622  0.168  0.042  1.0
  P  P12  1  0.875  0.832  0.454  1.0
  Se  Se13  1  0.840  0.577  0.204  1.0
  Se  Se14  1  0.627  0.423  0.262  1.0
  Se  Se15  1  0.160  0.365  0.738  1.0
  Se  Se16  1  0.373  0.635  0.796  1.0
  Se  Se17  1  0.497  0.276  0.630  1.0
  Se  Se18  1  0.354  0.724  0.222  1.0
  Se  Se19  1  0.503  0.132  0.778  1.0
  Se  Se20  1  0.646  0.868  0.370  1.0
  Se  Se21  1  0.000  0.729  0.888  1.0
  Se  Se22  1  0.158  0.271  0.271  1.0
  Se  Se23  1  1.000  0.887  0.729  1.0
  Se  Se24  1  0.842  0.113  0.112  1.0
  Se  Se25  1  0.490  0.483  0.493  1.0
  Se  Se26  1  0.009  0.517  0.007  1.0
  Se  Se27  1  0.510  0.002  0.993  1.0
  Se  Se28  1  0.991  0.998  0.507  1.0
[/CIF]
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The material structure described by K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), three equivalent Se(2), and three equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. La(1) is bonded to four equivalent Se(1) and four equivalent Se(2) atoms to form distorted LaSe8 hexagonal bipyramids that share edges with four equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form PSe4 tetrahedra that share  an edgeedge with one La(1)Se8 hexagonal bipyramid. There are four inequivalent Se sites. In the first Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(1) atom. In the second Se site, Se(4) is bonded to one K(1), two equivalent K(2), two equivalent K(3), and one P(1) atom to form a mixture of distorted edge and corner-sharing SeK5P octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the third Se site, Se(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one La(1), and one P(1) atom. In the fourth Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one La(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K8La(PSe4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.836
_cell_length_b   11.836
_cell_length_c   11.836
_cell_angle_alpha   133.790
_cell_angle_beta   127.989
_cell_angle_gamma   72.090
_symmetry_Int_Tables_number   1
_cell_volume   922.594
_cell_formula_units_Z   1
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  0.836  0.203  0.875  1.0
  K  K1  1  0.672  0.797  0.633  1.0
  K  K2  1  0.164  0.039  0.367  1.0
  K  K3  1  0.328  0.961  0.125  1.0
  K  K4  1  0.743  0.743  0.000  1.0
  K  K5  1  0.257  0.257  0.000  1.0
  K  K6  1  0.765  0.265  0.500  1.0
  K  K7  1  0.235  0.735  0.500  1.0
  La  La8  1  0.500  0.500  0.000  1.0
  P  P9  1  0.378  0.421  0.546  1.0
  P  P10  1  0.125  0.579  0.958  1.0
  P  P11  1  0.622  0.168  0.042  1.0
  P  P12  1  0.875  0.832  0.454  1.0
  Se  Se13  1  0.840  0.577  0.204  1.0
  Se  Se14  1  0.627  0.423  0.262  1.0
  Se  Se15  1  0.160  0.365  0.738  1.0
  Se  Se16  1  0.373  0.635  0.796  1.0
  Se  Se17  1  0.497  0.276  0.630  1.0
  Se  Se18  1  0.354  0.724  0.222  1.0
  Se  Se19  1  0.503  0.132  0.778  1.0
  Se  Se20  1  0.646  0.868  0.370  1.0
  Se  Se21  1  0.000  0.729  0.888  1.0
  Se  Se22  1  0.158  0.271  0.271  1.0
  Se  Se23  1  1.000  0.887  0.729  1.0
  Se  Se24  1  0.842  0.113  0.112  1.0
  Se  Se25  1  0.490  0.483  0.493  1.0
  Se  Se26  1  0.009  0.517  0.007  1.0
  Se  Se27  1  0.510  0.002  0.993  1.0
  Se  Se28  1  0.991  0.998  0.507  1.0
[/CIF]
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