The material structure described by Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the third Zr site, Zr(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(2) and three equivalent Zr(3) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second O site, O(2) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the CIF card [CIF]
data_Zr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.890
_cell_length_b   10.890
_cell_length_c   10.890
_cell_angle_alpha   30.088
_cell_angle_beta   30.088
_cell_angle_gamma   30.088
_symmetry_Int_Tables_number   1
_cell_volume   287.567
_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  0.500  0.840  0.160  1.0
  Zr  Zr1  1  0.160  0.500  0.840  1.0
  Zr  Zr2  1  0.415  0.076  0.758  1.0
  Zr  Zr3  1  0.000  0.342  0.658  1.0
  Zr  Zr4  1  0.342  0.658  0.000  1.0
  Zr  Zr5  1  0.242  0.924  0.585  1.0
  Zr  Zr6  1  0.658  0.000  0.342  1.0
  Zr  Zr7  1  0.924  0.585  0.242  1.0
  Zr  Zr8  1  0.758  0.415  0.076  1.0
  Zr  Zr9  1  0.840  0.160  0.500  1.0
  Zr  Zr10  1  0.585  0.242  0.924  1.0
  Zr  Zr11  1  0.076  0.758  0.415  1.0
  O  O12  1  0.292  0.292  0.292  1.0
  O  O13  1  0.125  0.125  0.125  1.0
  O  O14  1  0.708  0.708  0.708  1.0
  O  O15  1  0.875  0.875  0.875  1.0
[/CIF]
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The material structure described by Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the third Zr site, Zr(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(2) and three equivalent Zr(3) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second O site, O(2) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the CIF card [CIF]
data_Zr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.890
_cell_length_b   10.890
_cell_length_c   10.890
_cell_angle_alpha   30.088
_cell_angle_beta   30.088
_cell_angle_gamma   30.088
_symmetry_Int_Tables_number   1
_cell_volume   287.567
_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  0.500  0.840  0.160  1.0
  Zr  Zr1  1  0.160  0.500  0.840  1.0
  Zr  Zr2  1  0.415  0.076  0.758  1.0
  Zr  Zr3  1  0.000  0.342  0.658  1.0
  Zr  Zr4  1  0.342  0.658  0.000  1.0
  Zr  Zr5  1  0.242  0.924  0.585  1.0
  Zr  Zr6  1  0.658  0.000  0.342  1.0
  Zr  Zr7  1  0.924  0.585  0.242  1.0
  Zr  Zr8  1  0.758  0.415  0.076  1.0
  Zr  Zr9  1  0.840  0.160  0.500  1.0
  Zr  Zr10  1  0.585  0.242  0.924  1.0
  Zr  Zr11  1  0.076  0.758  0.415  1.0
  O  O12  1  0.292  0.292  0.292  1.0
  O  O13  1  0.125  0.125  0.125  1.0
  O  O14  1  0.708  0.708  0.708  1.0
  O  O15  1  0.875  0.875  0.875  1.0
[/CIF]
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