The material described by BaBiO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. In the second Bi site, Bi(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.168
_cell_length_b   6.168
_cell_length_c   6.189
_cell_angle_alpha   60.529
_cell_angle_beta   60.112
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   167.312
_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  0.751  0.755  0.743  1.0
  Ba  Ba1  1  0.249  0.245  0.257  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  0.781  0.223  0.703  1.0
  O  O5  1  0.706  0.777  0.297  1.0
  O  O6  1  0.219  0.777  0.297  1.0
  O  O7  1  0.294  0.223  0.703  1.0
  O  O8  1  0.741  0.328  0.191  1.0
  O  O9  1  0.259  0.672  0.809  1.0
[/CIF]
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The material described by BaBiO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. In the second Bi site, Bi(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.168
_cell_length_b   6.168
_cell_length_c   6.189
_cell_angle_alpha   60.529
_cell_angle_beta   60.112
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   167.312
_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  0.751  0.755  0.743  1.0
  Ba  Ba1  1  0.249  0.245  0.257  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  0.781  0.223  0.703  1.0
  O  O5  1  0.706  0.777  0.297  1.0
  O  O6  1  0.219  0.777  0.297  1.0
  O  O7  1  0.294  0.223  0.703  1.0
  O  O8  1  0.741  0.328  0.191  1.0
  O  O9  1  0.259  0.672  0.809  1.0
[/CIF]
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