The material described by ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Zr site, Zr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zr(1) and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zr(2) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.878
_cell_length_b   5.844
_cell_length_c   16.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.019
_cell_formula_units_Z   12
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  0.002  0.348  0.084  1.0
  Zr  Zr1  1  0.000  0.016  0.250  1.0
  Zr  Zr2  1  0.998  0.348  0.416  1.0
  Zr  Zr3  1  0.000  0.984  0.750  1.0
  Zr  Zr4  1  0.002  0.652  0.584  1.0
  Zr  Zr5  1  0.998  0.652  0.916  1.0
  Zr  Zr6  1  0.502  0.152  0.916  1.0
  Zr  Zr7  1  0.498  0.152  0.584  1.0
  Zr  Zr8  1  0.500  0.484  0.750  1.0
  Zr  Zr9  1  0.502  0.848  0.416  1.0
  Zr  Zr10  1  0.498  0.848  0.084  1.0
  Zr  Zr11  1  0.500  0.516  0.250  1.0
  O  O12  1  0.204  0.629  0.030  1.0
  O  O13  1  0.204  0.371  0.530  1.0
  O  O14  1  0.279  0.195  0.695  1.0
  O  O15  1  0.279  0.805  0.195  1.0
  O  O16  1  0.213  0.072  0.362  1.0
  O  O17  1  0.213  0.928  0.862  1.0
  O  O18  1  0.287  0.572  0.362  1.0
  O  O19  1  0.287  0.428  0.862  1.0
  O  O20  1  0.221  0.305  0.195  1.0
  O  O21  1  0.221  0.695  0.695  1.0
  O  O22  1  0.296  0.129  0.030  1.0
  O  O23  1  0.296  0.871  0.530  1.0
  O  O24  1  0.704  0.129  0.470  1.0
  O  O25  1  0.704  0.871  0.970  1.0
  O  O26  1  0.779  0.305  0.305  1.0
  O  O27  1  0.779  0.695  0.805  1.0
  O  O28  1  0.713  0.428  0.638  1.0
  O  O29  1  0.713  0.572  0.138  1.0
  O  O30  1  0.787  0.072  0.138  1.0
  O  O31  1  0.787  0.928  0.638  1.0
  O  O32  1  0.721  0.195  0.805  1.0
  O  O33  1  0.721  0.805  0.305  1.0
  O  O34  1  0.796  0.371  0.970  1.0
  O  O35  1  0.796  0.629  0.470  1.0
[/CIF]
.
The material described by ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Zr site, Zr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zr(1) and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zr(2) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.878
_cell_length_b   5.844
_cell_length_c   16.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.019
_cell_formula_units_Z   12
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  0.002  0.348  0.084  1.0
  Zr  Zr1  1  0.000  0.016  0.250  1.0
  Zr  Zr2  1  0.998  0.348  0.416  1.0
  Zr  Zr3  1  0.000  0.984  0.750  1.0
  Zr  Zr4  1  0.002  0.652  0.584  1.0
  Zr  Zr5  1  0.998  0.652  0.916  1.0
  Zr  Zr6  1  0.502  0.152  0.916  1.0
  Zr  Zr7  1  0.498  0.152  0.584  1.0
  Zr  Zr8  1  0.500  0.484  0.750  1.0
  Zr  Zr9  1  0.502  0.848  0.416  1.0
  Zr  Zr10  1  0.498  0.848  0.084  1.0
  Zr  Zr11  1  0.500  0.516  0.250  1.0
  O  O12  1  0.204  0.629  0.030  1.0
  O  O13  1  0.204  0.371  0.530  1.0
  O  O14  1  0.279  0.195  0.695  1.0
  O  O15  1  0.279  0.805  0.195  1.0
  O  O16  1  0.213  0.072  0.362  1.0
  O  O17  1  0.213  0.928  0.862  1.0
  O  O18  1  0.287  0.572  0.362  1.0
  O  O19  1  0.287  0.428  0.862  1.0
  O  O20  1  0.221  0.305  0.195  1.0
  O  O21  1  0.221  0.695  0.695  1.0
  O  O22  1  0.296  0.129  0.030  1.0
  O  O23  1  0.296  0.871  0.530  1.0
  O  O24  1  0.704  0.129  0.470  1.0
  O  O25  1  0.704  0.871  0.970  1.0
  O  O26  1  0.779  0.305  0.305  1.0
  O  O27  1  0.779  0.695  0.805  1.0
  O  O28  1  0.713  0.428  0.638  1.0
  O  O29  1  0.713  0.572  0.138  1.0
  O  O30  1  0.787  0.072  0.138  1.0
  O  O31  1  0.787  0.928  0.638  1.0
  O  O32  1  0.721  0.195  0.805  1.0
  O  O33  1  0.721  0.805  0.305  1.0
  O  O34  1  0.796  0.371  0.970  1.0
  O  O35  1  0.796  0.629  0.470  1.0
[/CIF]
.