The compound described by BaZrO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   5.957
_cell_length_c   5.954
_cell_angle_alpha   119.985
_cell_angle_beta   90.000
_cell_angle_gamma   119.985
_symmetry_Int_Tables_number   1
_cell_volume   149.381
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Zr  Zr2  1  0.500  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.250  0.500  0.250  1.0
  O  O5  1  0.750  0.500  0.750  1.0
  O  O6  1  0.239  0.000  0.261  1.0
  O  O7  1  0.761  0.000  0.739  1.0
  O  O8  1  0.261  0.000  0.761  1.0
  O  O9  1  0.739  0.000  0.239  1.0
[/CIF]
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The compound described by BaZrO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   5.957
_cell_length_c   5.954
_cell_angle_alpha   119.985
_cell_angle_beta   90.000
_cell_angle_gamma   119.985
_symmetry_Int_Tables_number   1
_cell_volume   149.381
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Zr  Zr2  1  0.500  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.250  0.500  0.250  1.0
  O  O5  1  0.750  0.500  0.750  1.0
  O  O6  1  0.239  0.000  0.261  1.0
  O  O7  1  0.761  0.000  0.739  1.0
  O  O8  1  0.261  0.000  0.761  1.0
  O  O9  1  0.739  0.000  0.239  1.0
[/CIF]
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