The material structure described by HfCrO3 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 Cr(1)O6 octahedra, corners with two equivalent Hf(1)O6 pentagonal pyramids, edges with four equivalent Cr(1)O6 octahedra, and edges with two equivalent Hf(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 54-80°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CrO6 octahedra that share corners with six equivalent Cr(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 55-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Hf(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Hf(1) and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing OHf2Cr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.907
_cell_length_b   5.329
_cell_length_c   9.362
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.807
_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  0.048  0.956  0.750  1.0
  Hf  Hf1  1  0.452  0.456  0.750  1.0
  Hf  Hf2  1  0.548  0.544  0.250  1.0
  Hf  Hf3  1  0.952  0.044  0.250  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.194  0.360  0.250  1.0
  O  O9  1  0.306  0.860  0.250  1.0
  O  O10  1  0.694  0.140  0.750  1.0
  O  O11  1  0.806  0.640  0.750  1.0
  O  O12  1  0.214  0.221  0.604  1.0
  O  O13  1  0.214  0.221  0.896  1.0
  O  O14  1  0.286  0.721  0.604  1.0
  O  O15  1  0.286  0.721  0.896  1.0
  O  O16  1  0.714  0.279  0.104  1.0
  O  O17  1  0.714  0.279  0.396  1.0
  O  O18  1  0.786  0.779  0.104  1.0
  O  O19  1  0.786  0.779  0.396  1.0
[/CIF]
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The material structure described by HfCrO3 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 Cr(1)O6 octahedra, corners with two equivalent Hf(1)O6 pentagonal pyramids, edges with four equivalent Cr(1)O6 octahedra, and edges with two equivalent Hf(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 54-80°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CrO6 octahedra that share corners with six equivalent Cr(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 55-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Hf(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Hf(1) and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing OHf2Cr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.907
_cell_length_b   5.329
_cell_length_c   9.362
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.807
_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  0.048  0.956  0.750  1.0
  Hf  Hf1  1  0.452  0.456  0.750  1.0
  Hf  Hf2  1  0.548  0.544  0.250  1.0
  Hf  Hf3  1  0.952  0.044  0.250  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.194  0.360  0.250  1.0
  O  O9  1  0.306  0.860  0.250  1.0
  O  O10  1  0.694  0.140  0.750  1.0
  O  O11  1  0.806  0.640  0.750  1.0
  O  O12  1  0.214  0.221  0.604  1.0
  O  O13  1  0.214  0.221  0.896  1.0
  O  O14  1  0.286  0.721  0.604  1.0
  O  O15  1  0.286  0.721  0.896  1.0
  O  O16  1  0.714  0.279  0.104  1.0
  O  O17  1  0.714  0.279  0.396  1.0
  O  O18  1  0.786  0.779  0.104  1.0
  O  O19  1  0.786  0.779  0.396  1.0
[/CIF]
.