The compound described by Ca(BiO2)4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Bi(2)O6 octahedra and edges with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. 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 BiO6 octahedra that share edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. In the second Bi site, Bi(2) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.939
_cell_length_b   6.939
_cell_length_c   6.939
_cell_angle_alpha   61.852
_cell_angle_beta   61.852
_cell_angle_gamma   61.852
_symmetry_Int_Tables_number   1
_cell_volume   246.086
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.500  0.000  0.500  1.0
  Bi  Bi3  1  0.500  0.500  0.000  1.0
  Bi  Bi4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.283  0.751  0.751  1.0
  O  O6  1  0.249  0.249  0.717  1.0
  O  O7  1  0.717  0.249  0.249  1.0
  O  O8  1  0.249  0.717  0.249  1.0
  O  O9  1  0.271  0.271  0.271  1.0
  O  O10  1  0.729  0.729  0.729  1.0
  O  O11  1  0.751  0.283  0.751  1.0
  O  O12  1  0.751  0.751  0.283  1.0
[/CIF]
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The compound described by Ca(BiO2)4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Bi(2)O6 octahedra and edges with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. 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 BiO6 octahedra that share edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Bi(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. In the second Bi site, Bi(2) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.939
_cell_length_b   6.939
_cell_length_c   6.939
_cell_angle_alpha   61.852
_cell_angle_beta   61.852
_cell_angle_gamma   61.852
_symmetry_Int_Tables_number   1
_cell_volume   246.086
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.500  0.000  0.500  1.0
  Bi  Bi3  1  0.500  0.500  0.000  1.0
  Bi  Bi4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.283  0.751  0.751  1.0
  O  O6  1  0.249  0.249  0.717  1.0
  O  O7  1  0.717  0.249  0.249  1.0
  O  O8  1  0.249  0.717  0.249  1.0
  O  O9  1  0.271  0.271  0.271  1.0
  O  O10  1  0.729  0.729  0.729  1.0
  O  O11  1  0.751  0.283  0.751  1.0
  O  O12  1  0.751  0.751  0.283  1.0
[/CIF]
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