The material structure described by FeHfO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted HfO6 pentagonal pyramids that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Hf(1)O6 pentagonal pyramids, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Hf(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-76°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with four equivalent Hf(1)O6 pentagonal pyramids, and edges with four equivalent Hf(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Hf(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OHf2Fe2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.038
_cell_length_b   5.330
_cell_length_c   8.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.705
_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  0.045  0.430  0.250  1.0
  Hf  Hf1  1  0.455  0.930  0.250  1.0
  Hf  Hf2  1  0.545  0.070  0.750  1.0
  Hf  Hf3  1  0.955  0.570  0.750  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.178  0.906  0.750  1.0
  O  O9  1  0.195  0.701  0.101  1.0
  O  O10  1  0.195  0.701  0.399  1.0
  O  O11  1  0.305  0.201  0.101  1.0
  O  O12  1  0.305  0.201  0.399  1.0
  O  O13  1  0.322  0.406  0.750  1.0
  O  O14  1  0.678  0.594  0.250  1.0
  O  O15  1  0.695  0.799  0.601  1.0
  O  O16  1  0.695  0.799  0.899  1.0
  O  O17  1  0.805  0.299  0.601  1.0
  O  O18  1  0.805  0.299  0.899  1.0
  O  O19  1  0.822  0.094  0.250  1.0
[/CIF]
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The material structure described by FeHfO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted HfO6 pentagonal pyramids that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Hf(1)O6 pentagonal pyramids, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Hf(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-76°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with four equivalent Hf(1)O6 pentagonal pyramids, and edges with four equivalent Hf(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Hf(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OHf2Fe2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.038
_cell_length_b   5.330
_cell_length_c   8.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.705
_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  0.045  0.430  0.250  1.0
  Hf  Hf1  1  0.455  0.930  0.250  1.0
  Hf  Hf2  1  0.545  0.070  0.750  1.0
  Hf  Hf3  1  0.955  0.570  0.750  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.178  0.906  0.750  1.0
  O  O9  1  0.195  0.701  0.101  1.0
  O  O10  1  0.195  0.701  0.399  1.0
  O  O11  1  0.305  0.201  0.101  1.0
  O  O12  1  0.305  0.201  0.399  1.0
  O  O13  1  0.322  0.406  0.750  1.0
  O  O14  1  0.678  0.594  0.250  1.0
  O  O15  1  0.695  0.799  0.601  1.0
  O  O16  1  0.695  0.799  0.899  1.0
  O  O17  1  0.805  0.299  0.601  1.0
  O  O18  1  0.805  0.299  0.899  1.0
  O  O19  1  0.822  0.094  0.250  1.0
[/CIF]
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