The structure described by Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to six O(2,2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with twelve equivalent Ba(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 Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(1)Ba6 octahedra and edges with twelve O(2,2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.479
_cell_length_b   5.479
_cell_length_c   5.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.456
_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  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  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 structure described by Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to six O(2,2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with twelve equivalent Ba(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 Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(1)Ba6 octahedra and edges with twelve O(2,2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.479
_cell_length_b   5.479
_cell_length_c   5.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.456
_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  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  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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