The compound described by CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_CaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   6.032
_cell_length_c   8.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.411
_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
  Ca  Ca0  1  0.981  0.059  0.750  1.0
  Ca  Ca1  1  0.481  0.441  0.250  1.0
  Ca  Ca2  1  0.519  0.559  0.750  1.0
  Ca  Ca3  1  0.019  0.941  0.250  1.0
  Bi  Bi4  1  0.500  0.000  0.500  1.0
  Bi  Bi5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.868  0.564  0.250  1.0
  O  O9  1  0.368  0.936  0.750  1.0
  O  O10  1  0.632  0.064  0.250  1.0
  O  O11  1  0.132  0.436  0.750  1.0
  O  O12  1  0.693  0.303  0.930  1.0
  O  O13  1  0.193  0.197  0.070  1.0
  O  O14  1  0.807  0.803  0.570  1.0
  O  O15  1  0.307  0.697  0.430  1.0
  O  O16  1  0.693  0.303  0.570  1.0
  O  O17  1  0.193  0.197  0.430  1.0
  O  O18  1  0.307  0.697  0.070  1.0
  O  O19  1  0.807  0.803  0.930  1.0
[/CIF]
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The compound described by CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_CaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   6.032
_cell_length_c   8.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.411
_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
  Ca  Ca0  1  0.981  0.059  0.750  1.0
  Ca  Ca1  1  0.481  0.441  0.250  1.0
  Ca  Ca2  1  0.519  0.559  0.750  1.0
  Ca  Ca3  1  0.019  0.941  0.250  1.0
  Bi  Bi4  1  0.500  0.000  0.500  1.0
  Bi  Bi5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.868  0.564  0.250  1.0
  O  O9  1  0.368  0.936  0.750  1.0
  O  O10  1  0.632  0.064  0.250  1.0
  O  O11  1  0.132  0.436  0.750  1.0
  O  O12  1  0.693  0.303  0.930  1.0
  O  O13  1  0.193  0.197  0.070  1.0
  O  O14  1  0.807  0.803  0.570  1.0
  O  O15  1  0.307  0.697  0.430  1.0
  O  O16  1  0.693  0.303  0.570  1.0
  O  O17  1  0.193  0.197  0.430  1.0
  O  O18  1  0.307  0.697  0.070  1.0
  O  O19  1  0.807  0.803  0.930  1.0
[/CIF]
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