The material described by KNdHf2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Nd(1) is bonded to twelve equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Nd(1), and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_KNdHf2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.829
_cell_length_b   5.829
_cell_length_c   5.829
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   140.072
_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  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Hf  Hf2  1  0.250  0.250  0.250  1.0
  Hf  Hf3  1  0.750  0.750  0.750  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by KNdHf2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Nd(1) is bonded to twelve equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Nd(1), and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_KNdHf2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.829
_cell_length_b   5.829
_cell_length_c   5.829
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   140.072
_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  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Hf  Hf2  1  0.250  0.250  0.250  1.0
  Hf  Hf3  1  0.750  0.750  0.750  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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