The crystal structure described by HfZrO4 crystallizes in the tetragonal I4_1/a space group. Hf(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. O(1) is bonded to two equivalent Hf(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra. is represented by the CIF file [CIF]
data_HfZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.354
_cell_length_b   6.354
_cell_length_c   6.354
_cell_angle_alpha   132.595
_cell_angle_beta   132.595
_cell_angle_gamma   69.291
_symmetry_Int_Tables_number   1
_cell_volume   136.425
_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
  Hf  Hf0  1  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.649  0.137  0.987  1.0
  O  O5  1  0.600  0.588  0.487  1.0
  O  O6  1  0.863  0.850  0.512  1.0
  O  O7  1  0.412  0.899  0.012  1.0
  O  O8  1  0.338  0.351  0.488  1.0
  O  O9  1  0.887  0.400  0.988  1.0
  O  O10  1  0.101  0.113  0.513  1.0
  O  O11  1  0.150  0.662  0.013  1.0
[/CIF]
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The crystal structure described by HfZrO4 crystallizes in the tetragonal I4_1/a space group. Hf(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. O(1) is bonded to two equivalent Hf(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra. is represented by the CIF file [CIF]
data_HfZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.354
_cell_length_b   6.354
_cell_length_c   6.354
_cell_angle_alpha   132.595
_cell_angle_beta   132.595
_cell_angle_gamma   69.291
_symmetry_Int_Tables_number   1
_cell_volume   136.425
_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
  Hf  Hf0  1  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.649  0.137  0.987  1.0
  O  O5  1  0.600  0.588  0.487  1.0
  O  O6  1  0.863  0.850  0.512  1.0
  O  O7  1  0.412  0.899  0.012  1.0
  O  O8  1  0.338  0.351  0.488  1.0
  O  O9  1  0.887  0.400  0.988  1.0
  O  O10  1  0.101  0.113  0.513  1.0
  O  O11  1  0.150  0.662  0.013  1.0
[/CIF]
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