The structure described by K2Pd3Se4 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 14-coordinate geometry to two equivalent Pd(1), two equivalent Pd(5), two equivalent Pd(6), one Se(1), one Se(2), three equivalent Se(5), and three equivalent Se(8) atoms. In the second K site, K(2) is bonded in a 14-coordinate geometry to two equivalent Pd(1), two equivalent Pd(5), two equivalent Pd(6), one Se(3), one Se(6), three equivalent Se(4), and three equivalent Se(7) atoms. In the third K site, K(3) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), one Se(5), one Se(8), three equivalent Se(1), and three equivalent Se(2) atoms. In the fourth K site, K(4) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), one Se(4), one Se(7), three equivalent Se(3), and three equivalent Se(6) atoms. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to two equivalent K(1), two equivalent K(2), one Se(4), one Se(5), one Se(7), and one Se(8) atom. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent K(3), two equivalent K(4), one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the third Pd site, Pd(3) is bonded in a distorted square co-planar geometry to two equivalent K(3), two equivalent K(4), one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the fourth Pd site, Pd(4) is bonded in a distorted square co-planar geometry to two equivalent K(3), two equivalent K(4), one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the fifth Pd site, Pd(5) is bonded in a distorted square co-planar geometry to two equivalent K(1), two equivalent K(2), one Se(4), one Se(5), one Se(7), and one Se(8) atom. In the sixth Pd site, Pd(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), two equivalent K(2), one Se(4), one Se(5), one Se(7), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to one K(1), three equivalent K(3), one Pd(2), one Pd(3), and one Pd(4) atom. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one K(1), three equivalent K(3), one Pd(2), one Pd(3), and one Pd(4) atom. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to one K(2), three equivalent K(4), one Pd(2), one Pd(3), and one Pd(4) atom. In the fourth Se site, Se(4) is bonded in a 7-coordinate geometry to one K(4), three equivalent K(2), one Pd(1), one Pd(5), and one Pd(6) atom. In the fifth Se site, Se(5) is bonded in a 7-coordinate geometry to one K(3), three equivalent K(1), one Pd(1), one Pd(5), and one Pd(6) atom. In the sixth Se site, Se(6) is bonded in a 7-coordinate geometry to one K(2), three equivalent K(4), one Pd(2), one Pd(3), and one Pd(4) atom. In the seventh Se site, Se(7) is bonded in a 7-coordinate geometry to one K(4), three equivalent K(2), one Pd(1), one Pd(5), and one Pd(6) atom. In the eighth Se site, Se(8) is bonded in a 7-coordinate geometry to one K(3), three equivalent K(1), one Pd(1), one Pd(5), and one Pd(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Pd3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.596
_cell_length_b   13.853
_cell_length_c   6.466
_cell_angle_alpha   83.371
_cell_angle_beta   70.524
_cell_angle_gamma   26.105
_symmetry_Int_Tables_number   1
_cell_volume   486.091
_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  0.546  0.557  0.707  1.0
  K  K1  1  0.701  0.700  0.548  1.0
  K  K2  1  0.451  0.449  0.303  1.0
  K  K3  1  0.295  0.306  0.456  1.0
  Pd  Pd4  1  0.115  0.133  0.630  1.0
  Pd  Pd5  1  0.369  0.378  0.885  1.0
  Pd  Pd6  1  0.867  0.884  0.377  1.0
  Pd  Pd7  1  0.883  0.866  0.870  1.0
  Pd  Pd8  1  0.119  0.133  0.128  1.0
  Pd  Pd9  1  0.629  0.626  0.127  1.0
  Se  Se10  1  0.761  0.108  0.654  1.0
  Se  Se11  1  0.105  0.770  0.972  1.0
  Se  Se12  1  0.651  0.978  0.771  1.0
  Se  Se13  1  0.017  0.356  0.896  1.0
  Se  Se14  1  0.242  0.885  0.349  1.0
  Se  Se15  1  0.981  0.645  0.108  1.0
  Se  Se16  1  0.352  0.022  0.238  1.0
  Se  Se17  1  0.885  0.242  0.024  1.0
[/CIF]
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The structure described by K2Pd3Se4 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 14-coordinate geometry to two equivalent Pd(1), two equivalent Pd(5), two equivalent Pd(6), one Se(1), one Se(2), three equivalent Se(5), and three equivalent Se(8) atoms. In the second K site, K(2) is bonded in a 14-coordinate geometry to two equivalent Pd(1), two equivalent Pd(5), two equivalent Pd(6), one Se(3), one Se(6), three equivalent Se(4), and three equivalent Se(7) atoms. In the third K site, K(3) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), one Se(5), one Se(8), three equivalent Se(1), and three equivalent Se(2) atoms. In the fourth K site, K(4) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), one Se(4), one Se(7), three equivalent Se(3), and three equivalent Se(6) atoms. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to two equivalent K(1), two equivalent K(2), one Se(4), one Se(5), one Se(7), and one Se(8) atom. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent K(3), two equivalent K(4), one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the third Pd site, Pd(3) is bonded in a distorted square co-planar geometry to two equivalent K(3), two equivalent K(4), one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the fourth Pd site, Pd(4) is bonded in a distorted square co-planar geometry to two equivalent K(3), two equivalent K(4), one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the fifth Pd site, Pd(5) is bonded in a distorted square co-planar geometry to two equivalent K(1), two equivalent K(2), one Se(4), one Se(5), one Se(7), and one Se(8) atom. In the sixth Pd site, Pd(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), two equivalent K(2), one Se(4), one Se(5), one Se(7), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to one K(1), three equivalent K(3), one Pd(2), one Pd(3), and one Pd(4) atom. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one K(1), three equivalent K(3), one Pd(2), one Pd(3), and one Pd(4) atom. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to one K(2), three equivalent K(4), one Pd(2), one Pd(3), and one Pd(4) atom. In the fourth Se site, Se(4) is bonded in a 7-coordinate geometry to one K(4), three equivalent K(2), one Pd(1), one Pd(5), and one Pd(6) atom. In the fifth Se site, Se(5) is bonded in a 7-coordinate geometry to one K(3), three equivalent K(1), one Pd(1), one Pd(5), and one Pd(6) atom. In the sixth Se site, Se(6) is bonded in a 7-coordinate geometry to one K(2), three equivalent K(4), one Pd(2), one Pd(3), and one Pd(4) atom. In the seventh Se site, Se(7) is bonded in a 7-coordinate geometry to one K(4), three equivalent K(2), one Pd(1), one Pd(5), and one Pd(6) atom. In the eighth Se site, Se(8) is bonded in a 7-coordinate geometry to one K(3), three equivalent K(1), one Pd(1), one Pd(5), and one Pd(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Pd3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.596
_cell_length_b   13.853
_cell_length_c   6.466
_cell_angle_alpha   83.371
_cell_angle_beta   70.524
_cell_angle_gamma   26.105
_symmetry_Int_Tables_number   1
_cell_volume   486.091
_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  0.546  0.557  0.707  1.0
  K  K1  1  0.701  0.700  0.548  1.0
  K  K2  1  0.451  0.449  0.303  1.0
  K  K3  1  0.295  0.306  0.456  1.0
  Pd  Pd4  1  0.115  0.133  0.630  1.0
  Pd  Pd5  1  0.369  0.378  0.885  1.0
  Pd  Pd6  1  0.867  0.884  0.377  1.0
  Pd  Pd7  1  0.883  0.866  0.870  1.0
  Pd  Pd8  1  0.119  0.133  0.128  1.0
  Pd  Pd9  1  0.629  0.626  0.127  1.0
  Se  Se10  1  0.761  0.108  0.654  1.0
  Se  Se11  1  0.105  0.770  0.972  1.0
  Se  Se12  1  0.651  0.978  0.771  1.0
  Se  Se13  1  0.017  0.356  0.896  1.0
  Se  Se14  1  0.242  0.885  0.349  1.0
  Se  Se15  1  0.981  0.645  0.108  1.0
  Se  Se16  1  0.352  0.022  0.238  1.0
  Se  Se17  1  0.885  0.242  0.024  1.0
[/CIF]
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