The crystal structure described by CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent O(1) atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent Bi(1)O6 octahedra, edges with three equivalent Ca(1)O6 pentagonal pyramids, and  a faceface with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. Bi(1) is bonded to six equivalent O(1) atoms to form distorted BiO6 octahedra that share corners with nine equivalent Ca(1)O6 pentagonal pyramids, edges with three equivalent Bi(1)O6 octahedra, and  a faceface with one Ca(1)O6 pentagonal pyramid. O(1) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Bi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   6.167
_cell_length_c   6.167
_cell_angle_alpha   57.574
_cell_angle_beta   57.574
_cell_angle_gamma   57.574
_symmetry_Int_Tables_number   1
_cell_volume   156.565
_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
  Ca  Ca0  1  0.862  0.862  0.862  1.0
  Ca  Ca1  1  0.138  0.138  0.138  1.0
  Bi  Bi2  1  0.647  0.647  0.647  1.0
  Bi  Bi3  1  0.353  0.353  0.353  1.0
  O  O4  1  0.960  0.267  0.537  1.0
  O  O5  1  0.537  0.960  0.267  1.0
  O  O6  1  0.267  0.537  0.960  1.0
  O  O7  1  0.733  0.463  0.040  1.0
  O  O8  1  0.463  0.040  0.733  1.0
  O  O9  1  0.040  0.733  0.463  1.0
[/CIF]
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The crystal structure described by CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent O(1) atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent Bi(1)O6 octahedra, edges with three equivalent Ca(1)O6 pentagonal pyramids, and  a faceface with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. Bi(1) is bonded to six equivalent O(1) atoms to form distorted BiO6 octahedra that share corners with nine equivalent Ca(1)O6 pentagonal pyramids, edges with three equivalent Bi(1)O6 octahedra, and  a faceface with one Ca(1)O6 pentagonal pyramid. O(1) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Bi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   6.167
_cell_length_c   6.167
_cell_angle_alpha   57.574
_cell_angle_beta   57.574
_cell_angle_gamma   57.574
_symmetry_Int_Tables_number   1
_cell_volume   156.565
_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
  Ca  Ca0  1  0.862  0.862  0.862  1.0
  Ca  Ca1  1  0.138  0.138  0.138  1.0
  Bi  Bi2  1  0.647  0.647  0.647  1.0
  Bi  Bi3  1  0.353  0.353  0.353  1.0
  O  O4  1  0.960  0.267  0.537  1.0
  O  O5  1  0.537  0.960  0.267  1.0
  O  O6  1  0.267  0.537  0.960  1.0
  O  O7  1  0.733  0.463  0.040  1.0
  O  O8  1  0.463  0.040  0.733  1.0
  O  O9  1  0.040  0.733  0.463  1.0
[/CIF]
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