The crystal structure described by Ba4HfO6 crystallizes in the trigonal R-3c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Hf(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Ba(2), four equivalent Ba(1), and one Hf(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba4HfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.475
_cell_length_b   7.475
_cell_length_c   7.475
_cell_angle_alpha   89.519
_cell_angle_beta   89.519
_cell_angle_gamma   89.519
_symmetry_Int_Tables_number   1
_cell_volume   417.587
_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
  Ba  Ba0  1  0.750  0.114  0.386  1.0
  Ba  Ba1  1  0.614  0.250  0.886  1.0
  Ba  Ba2  1  0.886  0.614  0.250  1.0
  Ba  Ba3  1  0.250  0.250  0.250  1.0
  Ba  Ba4  1  0.750  0.750  0.750  1.0
  Ba  Ba5  1  0.114  0.386  0.750  1.0
  Ba  Ba6  1  0.386  0.750  0.114  1.0
  Ba  Ba7  1  0.250  0.886  0.614  1.0
  Hf  Hf8  1  0.500  0.500  0.500  1.0
  Hf  Hf9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.927  0.058  0.730  1.0
  O  O11  1  0.942  0.270  0.073  1.0
  O  O12  1  0.770  0.442  0.573  1.0
  O  O13  1  0.270  0.073  0.942  1.0
  O  O14  1  0.427  0.230  0.558  1.0
  O  O15  1  0.558  0.427  0.230  1.0
  O  O16  1  0.442  0.573  0.770  1.0
  O  O17  1  0.573  0.770  0.442  1.0
  O  O18  1  0.730  0.927  0.058  1.0
  O  O19  1  0.230  0.558  0.427  1.0
  O  O20  1  0.058  0.730  0.927  1.0
  O  O21  1  0.073  0.942  0.270  1.0
[/CIF]
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The crystal structure described by Ba4HfO6 crystallizes in the trigonal R-3c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Hf(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Ba(2), four equivalent Ba(1), and one Hf(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba4HfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.475
_cell_length_b   7.475
_cell_length_c   7.475
_cell_angle_alpha   89.519
_cell_angle_beta   89.519
_cell_angle_gamma   89.519
_symmetry_Int_Tables_number   1
_cell_volume   417.587
_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
  Ba  Ba0  1  0.750  0.114  0.386  1.0
  Ba  Ba1  1  0.614  0.250  0.886  1.0
  Ba  Ba2  1  0.886  0.614  0.250  1.0
  Ba  Ba3  1  0.250  0.250  0.250  1.0
  Ba  Ba4  1  0.750  0.750  0.750  1.0
  Ba  Ba5  1  0.114  0.386  0.750  1.0
  Ba  Ba6  1  0.386  0.750  0.114  1.0
  Ba  Ba7  1  0.250  0.886  0.614  1.0
  Hf  Hf8  1  0.500  0.500  0.500  1.0
  Hf  Hf9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.927  0.058  0.730  1.0
  O  O11  1  0.942  0.270  0.073  1.0
  O  O12  1  0.770  0.442  0.573  1.0
  O  O13  1  0.270  0.073  0.942  1.0
  O  O14  1  0.427  0.230  0.558  1.0
  O  O15  1  0.558  0.427  0.230  1.0
  O  O16  1  0.442  0.573  0.770  1.0
  O  O17  1  0.573  0.770  0.442  1.0
  O  O18  1  0.730  0.927  0.058  1.0
  O  O19  1  0.230  0.558  0.427  1.0
  O  O20  1  0.058  0.730  0.927  1.0
  O  O21  1  0.073  0.942  0.270  1.0
[/CIF]
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