The material described by ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. Zr(1) is bonded to three equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   5.101
_cell_length_c   5.283
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.768
_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  0.734  0.749  0.030  1.0
  Zr  Zr1  1  0.266  0.749  0.530  1.0
  Zr  Zr2  1  0.266  0.249  0.970  1.0
  Zr  Zr3  1  0.734  0.249  0.470  1.0
  O  O4  1  0.463  0.501  0.230  1.0
  O  O5  1  0.933  0.606  0.365  1.0
  O  O6  1  0.067  0.606  0.865  1.0
  O  O7  1  0.537  0.501  0.730  1.0
  O  O8  1  0.933  0.106  0.135  1.0
  O  O9  1  0.537  0.001  0.770  1.0
  O  O10  1  0.067  0.106  0.635  1.0
  O  O11  1  0.463  0.001  0.270  1.0
[/CIF]
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The material described by ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. Zr(1) is bonded to three equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   5.101
_cell_length_c   5.283
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.768
_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  0.734  0.749  0.030  1.0
  Zr  Zr1  1  0.266  0.749  0.530  1.0
  Zr  Zr2  1  0.266  0.249  0.970  1.0
  Zr  Zr3  1  0.734  0.249  0.470  1.0
  O  O4  1  0.463  0.501  0.230  1.0
  O  O5  1  0.933  0.606  0.365  1.0
  O  O6  1  0.067  0.606  0.865  1.0
  O  O7  1  0.537  0.501  0.730  1.0
  O  O8  1  0.933  0.106  0.135  1.0
  O  O9  1  0.537  0.001  0.770  1.0
  O  O10  1  0.067  0.106  0.635  1.0
  O  O11  1  0.463  0.001  0.270  1.0
[/CIF]
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