The compound described by BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to six O(2,2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra and edges with twelve equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with four equivalent Ba(1)O6 octahedra, and edges with eight equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Ca(1) atoms to form OCa6 octahedra that share corners with six equivalent O(1)Ca6 octahedra and edges with twelve O(2,2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   5.108
_cell_length_c   5.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.295
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to six O(2,2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra and edges with twelve equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with four equivalent Ba(1)O6 octahedra, and edges with eight equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Ca(1) atoms to form OCa6 octahedra that share corners with six equivalent O(1)Ca6 octahedra and edges with twelve O(2,2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   5.108
_cell_length_c   5.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.295
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.500  1.0
[/CIF]
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