The material described by KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 9-coordinate geometry to one Se(3), four equivalent Se(2), and four equivalent Se(4) atoms. Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(4) atoms. Cu(1) is bonded to one Se(1), one Se(3), and two equivalent Se(4) atoms to form CuSe4 tetrahedra that share  a cornercorner with one Se(2)K4Se trigonal bipyramid. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Pd(1), one Cu(1), and one Se(2) atom to form distorted corner-sharing SeCuPd2Se tetrahedra. In the second Se site, Se(2) is bonded to four equivalent K(1) and one Se(1) atom to form distorted SeK4Se trigonal bipyramids that share  a cornercorner with one Cu(1)Se4 tetrahedra, corners with four equivalent Se(2)K4Se trigonal bipyramids, and edges with four equivalent Se(2)K4Se trigonal bipyramids. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one K(1), one Cu(1), and two equivalent Se(4) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent K(1), one Pd(1), one Cu(1), and one Se(3) atom. is represented by the CIF card [CIF]
data_KCuPdSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.407
_cell_length_b   6.279
_cell_length_c   9.104
_cell_angle_alpha   76.671
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.025
_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  0.250  0.258  0.954  1.0
  K  K1  1  0.750  0.742  0.046  1.0
  Cu  Cu2  1  0.750  0.882  0.608  1.0
  Cu  Cu3  1  0.250  0.118  0.392  1.0
  Pd  Pd4  1  0.500  0.500  0.500  1.0
  Pd  Pd5  1  0.000  0.500  0.500  1.0
  Se  Se6  1  0.750  0.269  0.635  1.0
  Se  Se7  1  0.250  0.731  0.365  1.0
  Se  Se8  1  0.750  0.288  0.894  1.0
  Se  Se9  1  0.250  0.712  0.106  1.0
  Se  Se10  1  0.250  0.959  0.658  1.0
  Se  Se11  1  0.750  0.041  0.342  1.0
  Se  Se12  1  0.010  0.682  0.716  1.0
  Se  Se13  1  0.510  0.318  0.284  1.0
  Se  Se14  1  0.990  0.318  0.284  1.0
  Se  Se15  1  0.490  0.682  0.716  1.0
[/CIF]
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The material described by KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 9-coordinate geometry to one Se(3), four equivalent Se(2), and four equivalent Se(4) atoms. Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(4) atoms. Cu(1) is bonded to one Se(1), one Se(3), and two equivalent Se(4) atoms to form CuSe4 tetrahedra that share  a cornercorner with one Se(2)K4Se trigonal bipyramid. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Pd(1), one Cu(1), and one Se(2) atom to form distorted corner-sharing SeCuPd2Se tetrahedra. In the second Se site, Se(2) is bonded to four equivalent K(1) and one Se(1) atom to form distorted SeK4Se trigonal bipyramids that share  a cornercorner with one Cu(1)Se4 tetrahedra, corners with four equivalent Se(2)K4Se trigonal bipyramids, and edges with four equivalent Se(2)K4Se trigonal bipyramids. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one K(1), one Cu(1), and two equivalent Se(4) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent K(1), one Pd(1), one Cu(1), and one Se(3) atom. is represented by the CIF card [CIF]
data_KCuPdSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.407
_cell_length_b   6.279
_cell_length_c   9.104
_cell_angle_alpha   76.671
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.025
_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  0.250  0.258  0.954  1.0
  K  K1  1  0.750  0.742  0.046  1.0
  Cu  Cu2  1  0.750  0.882  0.608  1.0
  Cu  Cu3  1  0.250  0.118  0.392  1.0
  Pd  Pd4  1  0.500  0.500  0.500  1.0
  Pd  Pd5  1  0.000  0.500  0.500  1.0
  Se  Se6  1  0.750  0.269  0.635  1.0
  Se  Se7  1  0.250  0.731  0.365  1.0
  Se  Se8  1  0.750  0.288  0.894  1.0
  Se  Se9  1  0.250  0.712  0.106  1.0
  Se  Se10  1  0.250  0.959  0.658  1.0
  Se  Se11  1  0.750  0.041  0.342  1.0
  Se  Se12  1  0.010  0.682  0.716  1.0
  Se  Se13  1  0.510  0.318  0.284  1.0
  Se  Se14  1  0.990  0.318  0.284  1.0
  Se  Se15  1  0.490  0.682  0.716  1.0
[/CIF]
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