The compound described by Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to one O(1), one O(2), and one O(5) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of corner and face-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second O site, O(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O(3) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O(4) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O site, O(5) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°. is represented by the CIF file [CIF]
data_Zr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.650
_cell_length_b   5.650
_cell_length_c   10.433
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   288.448
_cell_formula_units_Z   6
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  0.001  0.658  0.246  1.0
  Zr  Zr1  1  0.000  0.667  0.749  1.0
  Zr  Zr2  1  0.000  0.333  0.001  1.0
  Zr  Zr3  1  0.001  0.343  0.504  1.0
  Zr  Zr4  1  0.333  0.333  0.749  1.0
  Zr  Zr5  1  0.342  0.343  0.246  1.0
  Zr  Zr6  1  0.333  1.000  0.001  1.0
  Zr  Zr7  1  0.342  0.999  0.504  1.0
  Zr  Zr8  1  0.667  0.667  0.001  1.0
  Zr  Zr9  1  0.657  0.658  0.504  1.0
  Zr  Zr10  1  0.657  0.999  0.246  1.0
  Zr  Zr11  1  0.667  1.000  0.749  1.0
  O  O12  1  0.333  0.667  0.118  1.0
  O  O13  1  0.333  0.667  0.632  1.0
  O  O14  1  0.333  0.667  0.375  1.0
  O  O15  1  1.000  1.000  0.875  1.0
  O  O16  1  0.667  0.333  0.875  1.0
  O  O17  1  0.667  0.333  0.375  1.0
[/CIF]
.
The compound described by Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to one O(1), one O(2), and one O(5) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of corner and face-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second O site, O(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O(3) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O(4) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O site, O(5) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°. is represented by the CIF file [CIF]
data_Zr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.650
_cell_length_b   5.650
_cell_length_c   10.433
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   288.448
_cell_formula_units_Z   6
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  0.001  0.658  0.246  1.0
  Zr  Zr1  1  0.000  0.667  0.749  1.0
  Zr  Zr2  1  0.000  0.333  0.001  1.0
  Zr  Zr3  1  0.001  0.343  0.504  1.0
  Zr  Zr4  1  0.333  0.333  0.749  1.0
  Zr  Zr5  1  0.342  0.343  0.246  1.0
  Zr  Zr6  1  0.333  1.000  0.001  1.0
  Zr  Zr7  1  0.342  0.999  0.504  1.0
  Zr  Zr8  1  0.667  0.667  0.001  1.0
  Zr  Zr9  1  0.657  0.658  0.504  1.0
  Zr  Zr10  1  0.657  0.999  0.246  1.0
  Zr  Zr11  1  0.667  1.000  0.749  1.0
  O  O12  1  0.333  0.667  0.118  1.0
  O  O13  1  0.333  0.667  0.632  1.0
  O  O14  1  0.333  0.667  0.375  1.0
  O  O15  1  1.000  1.000  0.875  1.0
  O  O16  1  0.667  0.333  0.875  1.0
  O  O17  1  0.667  0.333  0.375  1.0
[/CIF]
.