The crystal structure described by CaPtO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Pt(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and two equivalent Pt(1) atoms to form distorted OCa3Pt2 trigonal bipyramids that share corners with four equivalent O(2)Ca2Pt2 tetrahedra, corners with nine equivalent O(1)Ca3Pt2 trigonal bipyramids, edges with three equivalent O(2)Ca2Pt2 tetrahedra, and edges with six equivalent O(1)Ca3Pt2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pt(1) atoms to form distorted OCa2Pt2 tetrahedra that share corners with four equivalent O(2)Ca2Pt2 tetrahedra, corners with eight equivalent O(1)Ca3Pt2 trigonal bipyramids, and edges with six equivalent O(1)Ca3Pt2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaPtO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.150
_cell_length_b   5.197
_cell_length_c   7.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.637
_symmetry_Int_Tables_number   1
_cell_volume   114.942
_cell_formula_units_Z   2
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  0.249  0.498  0.750  1.0
  Ca  Ca1  1  0.751  0.502  0.250  1.0
  Pt  Pt2  1  0.000  0.000  0.000  1.0
  Pt  Pt3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.628  0.256  0.547  1.0
  O  O5  1  0.372  0.744  0.453  1.0
  O  O6  1  0.372  0.744  0.047  1.0
  O  O7  1  0.628  0.256  0.953  1.0
  O  O8  1  0.917  0.834  0.750  1.0
  O  O9  1  0.083  0.166  0.250  1.0
[/CIF]
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The crystal structure described by CaPtO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Pt(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and two equivalent Pt(1) atoms to form distorted OCa3Pt2 trigonal bipyramids that share corners with four equivalent O(2)Ca2Pt2 tetrahedra, corners with nine equivalent O(1)Ca3Pt2 trigonal bipyramids, edges with three equivalent O(2)Ca2Pt2 tetrahedra, and edges with six equivalent O(1)Ca3Pt2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pt(1) atoms to form distorted OCa2Pt2 tetrahedra that share corners with four equivalent O(2)Ca2Pt2 tetrahedra, corners with eight equivalent O(1)Ca3Pt2 trigonal bipyramids, and edges with six equivalent O(1)Ca3Pt2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaPtO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.150
_cell_length_b   5.197
_cell_length_c   7.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.637
_symmetry_Int_Tables_number   1
_cell_volume   114.942
_cell_formula_units_Z   2
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  0.249  0.498  0.750  1.0
  Ca  Ca1  1  0.751  0.502  0.250  1.0
  Pt  Pt2  1  0.000  0.000  0.000  1.0
  Pt  Pt3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.628  0.256  0.547  1.0
  O  O5  1  0.372  0.744  0.453  1.0
  O  O6  1  0.372  0.744  0.047  1.0
  O  O7  1  0.628  0.256  0.953  1.0
  O  O8  1  0.917  0.834  0.750  1.0
  O  O9  1  0.083  0.166  0.250  1.0
[/CIF]
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