The compound described by BaCa(BiO2)4 crystallizes in the trigonal P-31m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with twelve equivalent Bi(1)O4 trigonal pyramids. Bi(1) is bonded to one O(2) and three equivalent O(1) atoms to form BiO4 trigonal pyramids that share corners with three equivalent Ca(1)O6 octahedra and corners with four equivalent Bi(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ca(1), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBaCaBi2 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_BaCa(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.405
_cell_length_b   6.405
_cell_length_c   7.617
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.575
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Bi  Bi2  1  0.333  0.667  0.725  1.0
  Bi  Bi3  1  0.667  0.333  0.725  1.0
  Bi  Bi4  1  0.333  0.667  0.275  1.0
  Bi  Bi5  1  0.667  0.333  0.275  1.0
  O  O6  1  0.290  0.290  0.710  1.0
  O  O7  1  0.710  0.000  0.710  1.0
  O  O8  1  0.000  0.710  0.710  1.0
  O  O9  1  0.710  0.710  0.290  1.0
  O  O10  1  0.000  0.290  0.290  1.0
  O  O11  1  0.290  0.000  0.290  1.0
  O  O12  1  0.333  0.667  0.000  1.0
  O  O13  1  0.667  0.333  0.000  1.0
[/CIF]
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The compound described by BaCa(BiO2)4 crystallizes in the trigonal P-31m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with twelve equivalent Bi(1)O4 trigonal pyramids. Bi(1) is bonded to one O(2) and three equivalent O(1) atoms to form BiO4 trigonal pyramids that share corners with three equivalent Ca(1)O6 octahedra and corners with four equivalent Bi(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ca(1), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBaCaBi2 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_BaCa(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.405
_cell_length_b   6.405
_cell_length_c   7.617
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.575
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Bi  Bi2  1  0.333  0.667  0.725  1.0
  Bi  Bi3  1  0.667  0.333  0.725  1.0
  Bi  Bi4  1  0.333  0.667  0.275  1.0
  Bi  Bi5  1  0.667  0.333  0.275  1.0
  O  O6  1  0.290  0.290  0.710  1.0
  O  O7  1  0.710  0.000  0.710  1.0
  O  O8  1  0.000  0.710  0.710  1.0
  O  O9  1  0.710  0.710  0.290  1.0
  O  O10  1  0.000  0.290  0.290  1.0
  O  O11  1  0.290  0.000  0.290  1.0
  O  O12  1  0.333  0.667  0.000  1.0
  O  O13  1  0.667  0.333  0.000  1.0
[/CIF]
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