The crystal structure described by ZrO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   9.080
_cell_length_c   6.150
_cell_angle_alpha   46.829
_cell_angle_beta   57.339
_cell_angle_gamma   34.670
_symmetry_Int_Tables_number   1
_cell_volume   134.253
_cell_formula_units_Z   3
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  0.881  0.138  0.171  1.0
  Zr  Zr1  1  0.151  0.869  0.806  1.0
  Zr  Zr2  1  0.016  0.503  0.488  1.0
  O  O3  1  0.246  0.503  0.084  1.0
  O  O4  1  0.068  0.164  0.741  1.0
  O  O5  1  0.644  0.161  0.577  1.0
  O  O6  1  0.965  0.842  0.236  1.0
  O  O7  1  0.388  0.846  0.400  1.0
  O  O8  1  0.786  0.503  0.892  1.0
[/CIF]
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The crystal structure described by ZrO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   9.080
_cell_length_c   6.150
_cell_angle_alpha   46.829
_cell_angle_beta   57.339
_cell_angle_gamma   34.670
_symmetry_Int_Tables_number   1
_cell_volume   134.253
_cell_formula_units_Z   3
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  0.881  0.138  0.171  1.0
  Zr  Zr1  1  0.151  0.869  0.806  1.0
  Zr  Zr2  1  0.016  0.503  0.488  1.0
  O  O3  1  0.246  0.503  0.084  1.0
  O  O4  1  0.068  0.164  0.741  1.0
  O  O5  1  0.644  0.161  0.577  1.0
  O  O6  1  0.965  0.842  0.236  1.0
  O  O7  1  0.388  0.846  0.400  1.0
  O  O8  1  0.786  0.503  0.892  1.0
[/CIF]
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