The compound described by CaCu3(BiO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Bi(1)O6 octahedra. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCu3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.116
_cell_length_b   7.116
_cell_length_c   7.116
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   277.339
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.500  0.500  0.500  1.0
  Bi  Bi5  1  0.000  0.500  0.000  1.0
  Bi  Bi6  1  0.000  0.000  0.500  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.319  0.847  0.166  1.0
  O  O9  1  0.681  0.153  0.834  1.0
  O  O10  1  0.681  0.847  0.527  1.0
  O  O11  1  0.834  0.681  0.153  1.0
  O  O12  1  0.847  0.166  0.319  1.0
  O  O13  1  0.153  0.473  0.319  1.0
  O  O14  1  0.473  0.319  0.153  1.0
  O  O15  1  0.153  0.834  0.681  1.0
  O  O16  1  0.319  0.153  0.473  1.0
  O  O17  1  0.166  0.319  0.847  1.0
  O  O18  1  0.847  0.527  0.681  1.0
  O  O19  1  0.527  0.681  0.847  1.0
[/CIF]
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The compound described by CaCu3(BiO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Bi(1)O6 octahedra. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCu3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.116
_cell_length_b   7.116
_cell_length_c   7.116
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   277.339
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.500  0.500  0.500  1.0
  Bi  Bi5  1  0.000  0.500  0.000  1.0
  Bi  Bi6  1  0.000  0.000  0.500  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.319  0.847  0.166  1.0
  O  O9  1  0.681  0.153  0.834  1.0
  O  O10  1  0.681  0.847  0.527  1.0
  O  O11  1  0.834  0.681  0.153  1.0
  O  O12  1  0.847  0.166  0.319  1.0
  O  O13  1  0.153  0.473  0.319  1.0
  O  O14  1  0.473  0.319  0.153  1.0
  O  O15  1  0.153  0.834  0.681  1.0
  O  O16  1  0.319  0.153  0.473  1.0
  O  O17  1  0.166  0.319  0.847  1.0
  O  O18  1  0.847  0.527  0.681  1.0
  O  O19  1  0.527  0.681  0.847  1.0
[/CIF]
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