The crystal structure described by CaCu3(PtO3)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 Pt(1)O6 octahedra. Pt(1) is bonded to six equivalent O(1) atoms to form PtO6 octahedra that share corners with six equivalent Pt(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Ca(1), two equivalent Pt(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OCaCuPt2 tetrahedra. is represented by the CIF card [CIF]
data_CaCu3(PtO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.596
_cell_length_b   6.596
_cell_length_c   6.596
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   220.953
_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
  Pt  Pt4  1  0.000  0.000  0.500  1.0
  Pt  Pt5  1  0.500  0.000  0.000  1.0
  Pt  Pt6  1  0.000  0.500  0.000  1.0
  Pt  Pt7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.693  0.834  0.527  1.0
  O  O9  1  0.693  0.166  0.860  1.0
  O  O10  1  0.307  0.834  0.140  1.0
  O  O11  1  0.307  0.166  0.473  1.0
  O  O12  1  0.834  0.527  0.693  1.0
  O  O13  1  0.166  0.860  0.693  1.0
  O  O14  1  0.834  0.140  0.307  1.0
  O  O15  1  0.166  0.473  0.307  1.0
  O  O16  1  0.527  0.693  0.834  1.0
  O  O17  1  0.860  0.693  0.166  1.0
  O  O18  1  0.140  0.307  0.834  1.0
  O  O19  1  0.473  0.307  0.166  1.0
[/CIF]
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The crystal structure described by CaCu3(PtO3)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 Pt(1)O6 octahedra. Pt(1) is bonded to six equivalent O(1) atoms to form PtO6 octahedra that share corners with six equivalent Pt(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Ca(1), two equivalent Pt(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OCaCuPt2 tetrahedra. is represented by the CIF card [CIF]
data_CaCu3(PtO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.596
_cell_length_b   6.596
_cell_length_c   6.596
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   220.953
_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
  Pt  Pt4  1  0.000  0.000  0.500  1.0
  Pt  Pt5  1  0.500  0.000  0.000  1.0
  Pt  Pt6  1  0.000  0.500  0.000  1.0
  Pt  Pt7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.693  0.834  0.527  1.0
  O  O9  1  0.693  0.166  0.860  1.0
  O  O10  1  0.307  0.834  0.140  1.0
  O  O11  1  0.307  0.166  0.473  1.0
  O  O12  1  0.834  0.527  0.693  1.0
  O  O13  1  0.166  0.860  0.693  1.0
  O  O14  1  0.834  0.140  0.307  1.0
  O  O15  1  0.166  0.473  0.307  1.0
  O  O16  1  0.527  0.693  0.834  1.0
  O  O17  1  0.860  0.693  0.166  1.0
  O  O18  1  0.140  0.307  0.834  1.0
  O  O19  1  0.473  0.307  0.166  1.0
[/CIF]
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