The crystal structure described by K2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Pd(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Pd(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Pd(1) atom to form a mixture of distorted corner and edge-sharing FK4NaPd octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_K2NaPdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.150
_cell_length_b   6.150
_cell_length_c   6.150
_cell_angle_alpha   121.694
_cell_angle_beta   121.694
_cell_angle_gamma   87.091
_symmetry_Int_Tables_number   1
_cell_volume   160.030
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.235  0.235  0.469  1.0
  F  F5  1  0.765  0.765  0.531  1.0
  F  F6  1  0.235  0.765  0.000  1.0
  F  F7  1  0.765  0.235  0.000  1.0
  F  F8  1  0.247  0.247  0.000  1.0
  F  F9  1  0.753  0.753  0.000  1.0
[/CIF]
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The crystal structure described by K2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Pd(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Pd(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Pd(1) atom to form a mixture of distorted corner and edge-sharing FK4NaPd octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_K2NaPdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.150
_cell_length_b   6.150
_cell_length_c   6.150
_cell_angle_alpha   121.694
_cell_angle_beta   121.694
_cell_angle_gamma   87.091
_symmetry_Int_Tables_number   1
_cell_volume   160.030
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.235  0.235  0.469  1.0
  F  F5  1  0.765  0.765  0.531  1.0
  F  F6  1  0.235  0.765  0.000  1.0
  F  F7  1  0.765  0.235  0.000  1.0
  F  F8  1  0.247  0.247  0.000  1.0
  F  F9  1  0.753  0.753  0.000  1.0
[/CIF]
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