The material structure described by KNdPdO3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Nd(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Pd(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent K(1), two equivalent Nd(1), and one Pd(1) atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent O(3)K2Nd3Pd octahedra, edges with four equivalent O(3)K2Nd3Pd octahedra, and edges with four equivalent O(1)K3Nd2Pd octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Nd(1), and two equivalent Pd(1) atoms. In the third O site, O(3) is bonded to two equivalent K(1), three equivalent Nd(1), and one Pd(1) atom to form distorted OK2Nd3Pd octahedra that share corners with five equivalent O(1)K3Nd2Pd octahedra, edges with four equivalent O(3)K2Nd3Pd octahedra, and edges with four equivalent O(1)K3Nd2Pd octahedra. The corner-sharing octahedral tilt angles range from 7-9°. is represented by the CIF card [CIF]
data_KNdPdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.975
_cell_length_b   6.972
_cell_length_c   7.574
_cell_angle_alpha   104.298
_cell_angle_beta   90.000
_cell_angle_gamma   106.562
_symmetry_Int_Tables_number   1
_cell_volume   194.412
_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  0.644  0.287  0.565  1.0
  K  K1  1  0.356  0.713  0.435  1.0
  Nd  Nd2  1  0.350  0.701  0.921  1.0
  Nd  Nd3  1  0.650  0.299  0.079  1.0
  Pd  Pd4  1  0.993  0.986  0.228  1.0
  Pd  Pd5  1  0.007  0.014  0.772  1.0
  O  O6  1  0.848  0.695  0.722  1.0
  O  O7  1  0.493  0.987  0.188  1.0
  O  O8  1  0.169  0.338  0.867  1.0
  O  O9  1  0.152  0.305  0.278  1.0
  O  O10  1  0.831  0.662  0.133  1.0
  O  O11  1  0.507  0.013  0.812  1.0
[/CIF]
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The material structure described by KNdPdO3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Nd(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Pd(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent K(1), two equivalent Nd(1), and one Pd(1) atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent O(3)K2Nd3Pd octahedra, edges with four equivalent O(3)K2Nd3Pd octahedra, and edges with four equivalent O(1)K3Nd2Pd octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Nd(1), and two equivalent Pd(1) atoms. In the third O site, O(3) is bonded to two equivalent K(1), three equivalent Nd(1), and one Pd(1) atom to form distorted OK2Nd3Pd octahedra that share corners with five equivalent O(1)K3Nd2Pd octahedra, edges with four equivalent O(3)K2Nd3Pd octahedra, and edges with four equivalent O(1)K3Nd2Pd octahedra. The corner-sharing octahedral tilt angles range from 7-9°. is represented by the CIF card [CIF]
data_KNdPdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.975
_cell_length_b   6.972
_cell_length_c   7.574
_cell_angle_alpha   104.298
_cell_angle_beta   90.000
_cell_angle_gamma   106.562
_symmetry_Int_Tables_number   1
_cell_volume   194.412
_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  0.644  0.287  0.565  1.0
  K  K1  1  0.356  0.713  0.435  1.0
  Nd  Nd2  1  0.350  0.701  0.921  1.0
  Nd  Nd3  1  0.650  0.299  0.079  1.0
  Pd  Pd4  1  0.993  0.986  0.228  1.0
  Pd  Pd5  1  0.007  0.014  0.772  1.0
  O  O6  1  0.848  0.695  0.722  1.0
  O  O7  1  0.493  0.987  0.188  1.0
  O  O8  1  0.169  0.338  0.867  1.0
  O  O9  1  0.152  0.305  0.278  1.0
  O  O10  1  0.831  0.662  0.133  1.0
  O  O11  1  0.507  0.013  0.812  1.0
[/CIF]
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