The material structure described by Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Sr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SrO6 octahedra that share corners with six equivalent Sr(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Sr(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to six equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with twelve equivalent Sr(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Sr(1) atoms to form OSr6 octahedra that share corners with six equivalent O(1)Sr6 octahedra and edges with twelve equivalent O(2)Sr4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ca(1) atoms to form OSr4Ca2 octahedra that share corners with six equivalent O(2)Sr4Ca2 octahedra, edges with four equivalent O(1)Sr6 octahedra, and edges with eight equivalent O(2)Sr4Ca2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sr3CaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.129
_cell_length_b   5.129
_cell_length_c   5.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.899
_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
  Sr  Sr0  1  0.000  0.000  0.500  1.0
  Sr  Sr1  1  0.000  0.500  0.000  1.0
  Sr  Sr2  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 material structure described by Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Sr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SrO6 octahedra that share corners with six equivalent Sr(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Sr(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to six equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with twelve equivalent Sr(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Sr(1) atoms to form OSr6 octahedra that share corners with six equivalent O(1)Sr6 octahedra and edges with twelve equivalent O(2)Sr4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ca(1) atoms to form OSr4Ca2 octahedra that share corners with six equivalent O(2)Sr4Ca2 octahedra, edges with four equivalent O(1)Sr6 octahedra, and edges with eight equivalent O(2)Sr4Ca2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sr3CaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.129
_cell_length_b   5.129
_cell_length_c   5.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.899
_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
  Sr  Sr0  1  0.000  0.000  0.500  1.0
  Sr  Sr1  1  0.000  0.500  0.000  1.0
  Sr  Sr2  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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