The crystal structure described by KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Se(2), one Se(7), one Se(8), two equivalent Se(10), and two equivalent Se(6) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(3), one Se(4), one Se(9), and two equivalent Se(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Se(12), one Se(6), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), two equivalent Se(11), two equivalent Se(8), and two equivalent Se(9) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Se(7), one Se(8), and two equivalent Se(1) atoms to form corner-sharing PSe4 tetrahedra. In the second P site, P(2) is bonded to one Se(3), one Se(4), and two equivalent Se(12) atoms to form corner-sharing PSe4 tetrahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent P(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent Zr(1), and one Se(5) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one K(2), two equivalent Zr(1), and one P(2) atom. In the fourth Se site, Se(4) is bonded in a distorted L-shaped geometry to one K(2) and one P(2) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Se(2) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Zr(1) atom. In the seventh Se site, Se(7) is bonded in a bent 120 degrees geometry to one K(1) and one P(1) atom. In the eighth Se site, Se(8) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent Zr(2), and one P(1) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one K(2), two equivalent Zr(2), and one Se(11) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Zr(2) atom. In the eleventh Se site, Se(11) is bonded in a distorted L-shaped geometry to two equivalent Zr(2) and one Se(9) atom. In the twelfth Se site, Se(12) is bonded in a distorted T-shaped geometry to one Zr(1) and two equivalent P(2) atoms. is represented by the CIF file [CIF]
data_KZrPSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.862
_cell_length_b   15.225
_cell_length_c   18.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1079.200
_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
  K  K0  1  0.000  0.107  0.825  1.0
  K  K1  1  0.000  0.893  0.325  1.0
  K  K2  1  0.000  0.455  0.816  1.0
  K  K3  1  0.000  0.545  0.316  1.0
  Zr  Zr4  1  0.500  0.291  0.602  1.0
  Zr  Zr5  1  0.500  0.797  0.734  1.0
  Zr  Zr6  1  0.500  0.203  0.234  1.0
  Zr  Zr7  1  0.500  0.709  0.102  1.0
  P  P8  1  0.000  0.882  0.573  1.0
  P  P9  1  0.000  0.118  0.073  1.0
  P  P10  1  0.000  0.476  0.517  1.0
  P  P11  1  0.000  0.524  0.017  1.0
  Se  Se12  1  0.500  0.789  0.574  1.0
  Se  Se13  1  0.000  0.828  0.135  1.0
  Se  Se14  1  0.000  0.579  0.133  1.0
  Se  Se15  1  0.000  0.387  0.998  1.0
  Se  Se16  1  0.000  0.172  0.635  1.0
  Se  Se17  1  0.000  0.786  0.010  1.0
  Se  Se18  1  0.000  0.421  0.633  1.0
  Se  Se19  1  0.500  0.296  0.754  1.0
  Se  Se20  1  0.000  0.021  0.990  1.0
  Se  Se21  1  0.000  0.078  0.195  1.0
  Se  Se22  1  0.500  0.211  0.074  1.0
  Se  Se23  1  0.000  0.334  0.201  1.0
  Se  Se24  1  0.500  0.078  0.340  1.0
  Se  Se25  1  0.000  0.214  0.510  1.0
  Se  Se26  1  0.000  0.724  0.823  1.0
  Se  Se27  1  0.000  0.276  0.323  1.0
  Se  Se28  1  0.500  0.597  0.971  1.0
  Se  Se29  1  0.500  0.704  0.254  1.0
  Se  Se30  1  0.000  0.979  0.490  1.0
  Se  Se31  1  0.000  0.613  0.498  1.0
  Se  Se32  1  0.500  0.403  0.471  1.0
  Se  Se33  1  0.000  0.922  0.695  1.0
  Se  Se34  1  0.000  0.666  0.701  1.0
  Se  Se35  1  0.500  0.922  0.840  1.0
[/CIF]
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The crystal structure described by KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Se(2), one Se(7), one Se(8), two equivalent Se(10), and two equivalent Se(6) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(3), one Se(4), one Se(9), and two equivalent Se(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Se(12), one Se(6), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), two equivalent Se(11), two equivalent Se(8), and two equivalent Se(9) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Se(7), one Se(8), and two equivalent Se(1) atoms to form corner-sharing PSe4 tetrahedra. In the second P site, P(2) is bonded to one Se(3), one Se(4), and two equivalent Se(12) atoms to form corner-sharing PSe4 tetrahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent P(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent Zr(1), and one Se(5) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one K(2), two equivalent Zr(1), and one P(2) atom. In the fourth Se site, Se(4) is bonded in a distorted L-shaped geometry to one K(2) and one P(2) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Se(2) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Zr(1) atom. In the seventh Se site, Se(7) is bonded in a bent 120 degrees geometry to one K(1) and one P(1) atom. In the eighth Se site, Se(8) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent Zr(2), and one P(1) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one K(2), two equivalent Zr(2), and one Se(11) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Zr(2) atom. In the eleventh Se site, Se(11) is bonded in a distorted L-shaped geometry to two equivalent Zr(2) and one Se(9) atom. In the twelfth Se site, Se(12) is bonded in a distorted T-shaped geometry to one Zr(1) and two equivalent P(2) atoms. is represented by the CIF file [CIF]
data_KZrPSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.862
_cell_length_b   15.225
_cell_length_c   18.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1079.200
_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
  K  K0  1  0.000  0.107  0.825  1.0
  K  K1  1  0.000  0.893  0.325  1.0
  K  K2  1  0.000  0.455  0.816  1.0
  K  K3  1  0.000  0.545  0.316  1.0
  Zr  Zr4  1  0.500  0.291  0.602  1.0
  Zr  Zr5  1  0.500  0.797  0.734  1.0
  Zr  Zr6  1  0.500  0.203  0.234  1.0
  Zr  Zr7  1  0.500  0.709  0.102  1.0
  P  P8  1  0.000  0.882  0.573  1.0
  P  P9  1  0.000  0.118  0.073  1.0
  P  P10  1  0.000  0.476  0.517  1.0
  P  P11  1  0.000  0.524  0.017  1.0
  Se  Se12  1  0.500  0.789  0.574  1.0
  Se  Se13  1  0.000  0.828  0.135  1.0
  Se  Se14  1  0.000  0.579  0.133  1.0
  Se  Se15  1  0.000  0.387  0.998  1.0
  Se  Se16  1  0.000  0.172  0.635  1.0
  Se  Se17  1  0.000  0.786  0.010  1.0
  Se  Se18  1  0.000  0.421  0.633  1.0
  Se  Se19  1  0.500  0.296  0.754  1.0
  Se  Se20  1  0.000  0.021  0.990  1.0
  Se  Se21  1  0.000  0.078  0.195  1.0
  Se  Se22  1  0.500  0.211  0.074  1.0
  Se  Se23  1  0.000  0.334  0.201  1.0
  Se  Se24  1  0.500  0.078  0.340  1.0
  Se  Se25  1  0.000  0.214  0.510  1.0
  Se  Se26  1  0.000  0.724  0.823  1.0
  Se  Se27  1  0.000  0.276  0.323  1.0
  Se  Se28  1  0.500  0.597  0.971  1.0
  Se  Se29  1  0.500  0.704  0.254  1.0
  Se  Se30  1  0.000  0.979  0.490  1.0
  Se  Se31  1  0.000  0.613  0.498  1.0
  Se  Se32  1  0.500  0.403  0.471  1.0
  Se  Se33  1  0.000  0.922  0.695  1.0
  Se  Se34  1  0.000  0.666  0.701  1.0
  Se  Se35  1  0.500  0.922  0.840  1.0
[/CIF]
.