The crystal structure described by BZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Zr(1) is bonded to twelve equivalent O(1) atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent Zr(1)O12 cuboctahedra, faces with six equivalent Zr(1)O12 cuboctahedra, and faces with eight equivalent B(1)O6 octahedra. B(1) is bonded to six equivalent O(1) atoms to form BO6 octahedra that share corners with six equivalent B(1)O6 octahedra and faces with eight equivalent Zr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Zr(1) and two equivalent B(1) atoms to form a mixture of distorted edge, corner, and face-sharing OZr4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_ZrBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.448
_cell_length_b   3.448
_cell_length_c   3.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   40.999
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  B  B1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by BZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Zr(1) is bonded to twelve equivalent O(1) atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent Zr(1)O12 cuboctahedra, faces with six equivalent Zr(1)O12 cuboctahedra, and faces with eight equivalent B(1)O6 octahedra. B(1) is bonded to six equivalent O(1) atoms to form BO6 octahedra that share corners with six equivalent B(1)O6 octahedra and faces with eight equivalent Zr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Zr(1) and two equivalent B(1) atoms to form a mixture of distorted edge, corner, and face-sharing OZr4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_ZrBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.448
_cell_length_b   3.448
_cell_length_c   3.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   40.999
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  B  B1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.500  1.0
[/CIF]
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