The material described by K2LiPdF6 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 Li(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 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 Li(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 Li(1), and one Pd(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Li(1), and one Pd(1) atom to form a mixture of distorted corner and edge-sharing FK4LiPd octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_K2LiPdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   5.891
_cell_length_c   5.891
_cell_angle_alpha   121.020
_cell_angle_beta   121.020
_cell_angle_gamma   88.242
_symmetry_Int_Tables_number   1
_cell_volume   142.273
_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
  Li  Li2  1  0.500  0.500  0.000  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.244  0.244  0.487  1.0
  F  F5  1  0.756  0.756  0.513  1.0
  F  F6  1  0.244  0.756  0.000  1.0
  F  F7  1  0.756  0.244  0.000  1.0
  F  F8  1  0.261  0.261  0.000  1.0
  F  F9  1  0.739  0.739  0.000  1.0
[/CIF]
.
The material described by K2LiPdF6 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 Li(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 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 Li(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 Li(1), and one Pd(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Li(1), and one Pd(1) atom to form a mixture of distorted corner and edge-sharing FK4LiPd octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_K2LiPdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   5.891
_cell_length_c   5.891
_cell_angle_alpha   121.020
_cell_angle_beta   121.020
_cell_angle_gamma   88.242
_symmetry_Int_Tables_number   1
_cell_volume   142.273
_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
  Li  Li2  1  0.500  0.500  0.000  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.244  0.244  0.487  1.0
  F  F5  1  0.756  0.756  0.513  1.0
  F  F6  1  0.244  0.756  0.000  1.0
  F  F7  1  0.756  0.244  0.000  1.0
  F  F8  1  0.261  0.261  0.000  1.0
  F  F9  1  0.739  0.739  0.000  1.0
[/CIF]
.