The material described by CdHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 36°. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and three equivalent Cd(1) atoms. In the second O site, O(2) is bonded to two equivalent Hf(1) and two equivalent Cd(1) atoms to form distorted corner-sharing OHf2Cd2 tetrahedra. is represented by the CIF card [CIF]
data_HfCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.657
_cell_length_c   7.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.383
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.500  0.500  0.000  1.0
  Hf  Hf2  1  0.000  0.000  0.500  1.0
  Hf  Hf3  1  0.500  0.500  0.500  1.0
  Cd  Cd4  1  0.010  0.455  0.250  1.0
  Cd  Cd5  1  0.990  0.545  0.750  1.0
  Cd  Cd6  1  0.510  0.045  0.750  1.0
  Cd  Cd7  1  0.490  0.955  0.250  1.0
  O  O8  1  0.308  0.195  0.057  1.0
  O  O9  1  0.692  0.805  0.943  1.0
  O  O10  1  0.808  0.305  0.943  1.0
  O  O11  1  0.692  0.805  0.557  1.0
  O  O12  1  0.192  0.695  0.057  1.0
  O  O13  1  0.308  0.195  0.443  1.0
  O  O14  1  0.192  0.695  0.443  1.0
  O  O15  1  0.808  0.305  0.557  1.0
  O  O16  1  0.608  0.545  0.250  1.0
  O  O17  1  0.392  0.455  0.750  1.0
  O  O18  1  0.108  0.955  0.750  1.0
  O  O19  1  0.892  0.045  0.250  1.0
[/CIF]
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The material described by CdHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 36°. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and three equivalent Cd(1) atoms. In the second O site, O(2) is bonded to two equivalent Hf(1) and two equivalent Cd(1) atoms to form distorted corner-sharing OHf2Cd2 tetrahedra. is represented by the CIF card [CIF]
data_HfCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.657
_cell_length_c   7.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.383
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.500  0.500  0.000  1.0
  Hf  Hf2  1  0.000  0.000  0.500  1.0
  Hf  Hf3  1  0.500  0.500  0.500  1.0
  Cd  Cd4  1  0.010  0.455  0.250  1.0
  Cd  Cd5  1  0.990  0.545  0.750  1.0
  Cd  Cd6  1  0.510  0.045  0.750  1.0
  Cd  Cd7  1  0.490  0.955  0.250  1.0
  O  O8  1  0.308  0.195  0.057  1.0
  O  O9  1  0.692  0.805  0.943  1.0
  O  O10  1  0.808  0.305  0.943  1.0
  O  O11  1  0.692  0.805  0.557  1.0
  O  O12  1  0.192  0.695  0.057  1.0
  O  O13  1  0.308  0.195  0.443  1.0
  O  O14  1  0.192  0.695  0.443  1.0
  O  O15  1  0.808  0.305  0.557  1.0
  O  O16  1  0.608  0.545  0.250  1.0
  O  O17  1  0.392  0.455  0.750  1.0
  O  O18  1  0.108  0.955  0.750  1.0
  O  O19  1  0.892  0.045  0.250  1.0
[/CIF]
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