The structure described by HfCoO3 is Orthorhombic Perovskite 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 HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and corners with eight equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-47°. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted CoO4 tetrahedra that share corners with eight equivalent Hf(1)O6 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-82°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Hf(1) and two equivalent Co(1) atoms to form distorted corner-sharing OHf2Co2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_HfCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   5.432
_cell_length_c   7.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.817
_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  0.500  1.000  0.000  1.0
  Hf  Hf1  1  0.500  1.000  0.500  1.0
  Hf  Hf2  1  0.000  0.500  1.000  1.0
  Hf  Hf3  1  1.000  0.500  0.500  1.0
  Co  Co4  1  0.485  0.527  0.250  1.0
  Co  Co5  1  0.985  0.973  0.750  1.0
  Co  Co6  1  0.015  0.027  0.250  1.0
  Co  Co7  1  0.515  0.473  0.750  1.0
  O  O8  1  0.620  0.086  0.750  1.0
  O  O9  1  0.120  0.414  0.250  1.0
  O  O10  1  0.880  0.586  0.750  1.0
  O  O11  1  0.380  0.914  0.250  1.0
  O  O12  1  0.165  0.167  0.566  1.0
  O  O13  1  0.165  0.167  0.934  1.0
  O  O14  1  0.665  0.333  0.066  1.0
  O  O15  1  0.665  0.333  0.434  1.0
  O  O16  1  0.335  0.667  0.566  1.0
  O  O17  1  0.335  0.667  0.934  1.0
  O  O18  1  0.835  0.833  0.066  1.0
  O  O19  1  0.835  0.833  0.434  1.0
[/CIF]
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The structure described by HfCoO3 is Orthorhombic Perovskite 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 HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and corners with eight equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-47°. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted CoO4 tetrahedra that share corners with eight equivalent Hf(1)O6 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-82°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Hf(1) and two equivalent Co(1) atoms to form distorted corner-sharing OHf2Co2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_HfCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   5.432
_cell_length_c   7.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.817
_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  0.500  1.000  0.000  1.0
  Hf  Hf1  1  0.500  1.000  0.500  1.0
  Hf  Hf2  1  0.000  0.500  1.000  1.0
  Hf  Hf3  1  1.000  0.500  0.500  1.0
  Co  Co4  1  0.485  0.527  0.250  1.0
  Co  Co5  1  0.985  0.973  0.750  1.0
  Co  Co6  1  0.015  0.027  0.250  1.0
  Co  Co7  1  0.515  0.473  0.750  1.0
  O  O8  1  0.620  0.086  0.750  1.0
  O  O9  1  0.120  0.414  0.250  1.0
  O  O10  1  0.880  0.586  0.750  1.0
  O  O11  1  0.380  0.914  0.250  1.0
  O  O12  1  0.165  0.167  0.566  1.0
  O  O13  1  0.165  0.167  0.934  1.0
  O  O14  1  0.665  0.333  0.066  1.0
  O  O15  1  0.665  0.333  0.434  1.0
  O  O16  1  0.335  0.667  0.566  1.0
  O  O17  1  0.335  0.667  0.934  1.0
  O  O18  1  0.835  0.833  0.066  1.0
  O  O19  1  0.835  0.833  0.434  1.0
[/CIF]
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