The compound described by BaHfO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_BaHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.170
_cell_length_b   4.169
_cell_length_c   4.170
_cell_angle_alpha   89.999
_cell_angle_beta   89.994
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   72.503
_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
  Ba  Ba0  1  0.988  1.000  0.996  1.0
  Hf  Hf1  1  0.488  0.500  0.498  1.0
  O  O2  1  0.488  0.000  0.499  1.0
  O  O3  1  0.988  0.500  0.499  1.0
  O  O4  1  0.488  0.500  0.998  1.0
[/CIF]
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The compound described by BaHfO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_BaHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.170
_cell_length_b   4.169
_cell_length_c   4.170
_cell_angle_alpha   89.999
_cell_angle_beta   89.994
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   72.503
_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
  Ba  Ba0  1  0.988  1.000  0.996  1.0
  Hf  Hf1  1  0.488  0.500  0.498  1.0
  O  O2  1  0.488  0.000  0.499  1.0
  O  O3  1  0.988  0.500  0.499  1.0
  O  O4  1  0.488  0.500  0.998  1.0
[/CIF]
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