The material structure described by HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm 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 eight equivalent Zr(1)O6 octahedra and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with eight equivalent Hf(1)O6 octahedra and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Hf(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_HfZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.898
_cell_length_b   4.898
_cell_length_c   3.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.121
_symmetry_Int_Tables_number   1
_cell_volume   78.025
_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
  Hf  Hf0  1  0.500  0.500  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  O  O2  1  0.197  0.197  0.000  1.0
  O  O3  1  0.308  0.692  0.500  1.0
  O  O4  1  0.692  0.308  0.500  1.0
  O  O5  1  0.803  0.803  0.000  1.0
[/CIF]
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The material structure described by HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm 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 eight equivalent Zr(1)O6 octahedra and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with eight equivalent Hf(1)O6 octahedra and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Hf(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_HfZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.898
_cell_length_b   4.898
_cell_length_c   3.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.121
_symmetry_Int_Tables_number   1
_cell_volume   78.025
_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
  Hf  Hf0  1  0.500  0.500  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  O  O2  1  0.197  0.197  0.000  1.0
  O  O3  1  0.308  0.692  0.500  1.0
  O  O4  1  0.692  0.308  0.500  1.0
  O  O5  1  0.803  0.803  0.000  1.0
[/CIF]
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