The material described by CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Bi(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_CaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   6.026
_cell_length_c   8.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.106
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.037
_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  0.018  0.941  0.748  1.0
  Ca  Ca1  1  0.482  0.441  0.752  1.0
  Ca  Ca2  1  0.518  0.559  0.248  1.0
  Ca  Ca3  1  0.982  0.059  0.252  1.0
  Bi  Bi4  1  0.000  0.500  0.500  1.0
  Bi  Bi5  1  0.000  0.500  0.000  1.0
  Bi  Bi6  1  0.500  0.000  0.500  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.133  0.434  0.236  1.0
  O  O9  1  0.177  0.207  0.924  1.0
  O  O10  1  0.202  0.184  0.566  1.0
  O  O11  1  0.298  0.684  0.934  1.0
  O  O12  1  0.323  0.707  0.576  1.0
  O  O13  1  0.367  0.934  0.264  1.0
  O  O14  1  0.633  0.066  0.736  1.0
  O  O15  1  0.677  0.293  0.424  1.0
  O  O16  1  0.702  0.316  0.066  1.0
  O  O17  1  0.798  0.816  0.434  1.0
  O  O18  1  0.823  0.793  0.076  1.0
  O  O19  1  0.867  0.566  0.764  1.0
[/CIF]
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The material described by CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Bi(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_CaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   6.026
_cell_length_c   8.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.106
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.037
_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  0.018  0.941  0.748  1.0
  Ca  Ca1  1  0.482  0.441  0.752  1.0
  Ca  Ca2  1  0.518  0.559  0.248  1.0
  Ca  Ca3  1  0.982  0.059  0.252  1.0
  Bi  Bi4  1  0.000  0.500  0.500  1.0
  Bi  Bi5  1  0.000  0.500  0.000  1.0
  Bi  Bi6  1  0.500  0.000  0.500  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.133  0.434  0.236  1.0
  O  O9  1  0.177  0.207  0.924  1.0
  O  O10  1  0.202  0.184  0.566  1.0
  O  O11  1  0.298  0.684  0.934  1.0
  O  O12  1  0.323  0.707  0.576  1.0
  O  O13  1  0.367  0.934  0.264  1.0
  O  O14  1  0.633  0.066  0.736  1.0
  O  O15  1  0.677  0.293  0.424  1.0
  O  O16  1  0.702  0.316  0.066  1.0
  O  O17  1  0.798  0.816  0.434  1.0
  O  O18  1  0.823  0.793  0.076  1.0
  O  O19  1  0.867  0.566  0.764  1.0
[/CIF]
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