The material described by ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. is represented by the CIF card [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.228
_cell_length_c   5.330
_cell_angle_alpha   90.000
_cell_angle_beta   99.437
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.668
_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
  Zr  Zr0  1  0.724  0.958  0.790  1.0
  Zr  Zr1  1  0.724  0.542  0.290  1.0
  Zr  Zr2  1  0.276  0.458  0.710  1.0
  Zr  Zr3  1  0.276  0.042  0.210  1.0
  O  O4  1  0.069  0.166  0.844  1.0
  O  O5  1  0.069  0.334  0.344  1.0
  O  O6  1  0.551  0.257  0.021  1.0
  O  O7  1  0.449  0.757  0.479  1.0
  O  O8  1  0.551  0.243  0.521  1.0
  O  O9  1  0.449  0.743  0.979  1.0
  O  O10  1  0.931  0.666  0.656  1.0
  O  O11  1  0.931  0.834  0.156  1.0
[/CIF]
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The material described by ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. is represented by the CIF card [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.228
_cell_length_c   5.330
_cell_angle_alpha   90.000
_cell_angle_beta   99.437
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.668
_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
  Zr  Zr0  1  0.724  0.958  0.790  1.0
  Zr  Zr1  1  0.724  0.542  0.290  1.0
  Zr  Zr2  1  0.276  0.458  0.710  1.0
  Zr  Zr3  1  0.276  0.042  0.210  1.0
  O  O4  1  0.069  0.166  0.844  1.0
  O  O5  1  0.069  0.334  0.344  1.0
  O  O6  1  0.551  0.257  0.021  1.0
  O  O7  1  0.449  0.757  0.479  1.0
  O  O8  1  0.551  0.243  0.521  1.0
  O  O9  1  0.449  0.743  0.979  1.0
  O  O10  1  0.931  0.666  0.656  1.0
  O  O11  1  0.931  0.834  0.156  1.0
[/CIF]
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