The compound described by HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with four equivalent Hf(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with four equivalent Hf(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Zr(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Hf(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_HfZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.910
_cell_length_b   5.866
_cell_length_c   5.873
_cell_angle_alpha   67.372
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.109
_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  0.500  0.000  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.694  0.147  0.155  1.0
  O  O5  1  0.806  0.147  0.655  1.0
  O  O6  1  0.313  0.346  0.353  1.0
  O  O7  1  0.187  0.346  0.853  1.0
  O  O8  1  0.813  0.654  0.147  1.0
  O  O9  1  0.687  0.654  0.647  1.0
  O  O10  1  0.194  0.853  0.345  1.0
  O  O11  1  0.306  0.853  0.845  1.0
[/CIF]
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The compound described by HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with four equivalent Hf(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with four equivalent Hf(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Zr(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Hf(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_HfZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.910
_cell_length_b   5.866
_cell_length_c   5.873
_cell_angle_alpha   67.372
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.109
_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  0.500  0.000  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.694  0.147  0.155  1.0
  O  O5  1  0.806  0.147  0.655  1.0
  O  O6  1  0.313  0.346  0.353  1.0
  O  O7  1  0.187  0.346  0.853  1.0
  O  O8  1  0.813  0.654  0.147  1.0
  O  O9  1  0.687  0.654  0.647  1.0
  O  O10  1  0.194  0.853  0.345  1.0
  O  O11  1  0.306  0.853  0.845  1.0
[/CIF]
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