The material structure described by BaBiO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to six equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Bi site, Bi(2) is bonded to six equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Bi(1), and one Bi(2) atom. is represented by the CIF file [CIF]
data_BaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.156
_cell_length_c   6.156
_cell_angle_alpha   60.658
_cell_angle_beta   60.658
_cell_angle_gamma   60.658
_symmetry_Int_Tables_number   1
_cell_volume   167.387
_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  0.249  0.249  0.249  1.0
  Ba  Ba1  1  0.751  0.751  0.751  1.0
  Bi  Bi2  1  0.000  0.000  0.000  1.0
  Bi  Bi3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.702  0.238  0.815  1.0
  O  O5  1  0.815  0.702  0.238  1.0
  O  O6  1  0.238  0.815  0.702  1.0
  O  O7  1  0.298  0.762  0.185  1.0
  O  O8  1  0.762  0.185  0.298  1.0
  O  O9  1  0.185  0.298  0.762  1.0
[/CIF]
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The material structure described by BaBiO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to six equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Bi site, Bi(2) is bonded to six equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Bi(1), and one Bi(2) atom. is represented by the CIF file [CIF]
data_BaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.156
_cell_length_c   6.156
_cell_angle_alpha   60.658
_cell_angle_beta   60.658
_cell_angle_gamma   60.658
_symmetry_Int_Tables_number   1
_cell_volume   167.387
_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  0.249  0.249  0.249  1.0
  Ba  Ba1  1  0.751  0.751  0.751  1.0
  Bi  Bi2  1  0.000  0.000  0.000  1.0
  Bi  Bi3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.702  0.238  0.815  1.0
  O  O5  1  0.815  0.702  0.238  1.0
  O  O6  1  0.238  0.815  0.702  1.0
  O  O7  1  0.298  0.762  0.185  1.0
  O  O8  1  0.762  0.185  0.298  1.0
  O  O9  1  0.185  0.298  0.762  1.0
[/CIF]
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