The material described by CaPtO6 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Pt(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Pt(1), and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Pt(1), and one O(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Pt(1), and one O(3) atom. is represented by the CIF file [CIF]
data_CaPtO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   6.654
_cell_length_c   7.141
_cell_angle_alpha   89.697
_cell_angle_beta   89.697
_cell_angle_gamma   120.387
_symmetry_Int_Tables_number   1
_cell_volume   272.704
_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  0.332  0.668  0.250  1.0
  Ca  Ca1  1  0.668  0.332  0.750  1.0
  Pt  Pt2  1  0.000  0.000  0.500  1.0
  Pt  Pt3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.205  0.285  0.333  1.0
  O  O5  1  0.714  0.914  0.337  1.0
  O  O6  1  0.084  0.799  0.337  1.0
  O  O7  1  0.285  0.205  0.833  1.0
  O  O8  1  0.799  0.084  0.837  1.0
  O  O9  1  0.914  0.714  0.837  1.0
  O  O10  1  0.795  0.715  0.667  1.0
  O  O11  1  0.286  0.086  0.663  1.0
  O  O12  1  0.916  0.201  0.663  1.0
  O  O13  1  0.715  0.795  0.167  1.0
  O  O14  1  0.201  0.916  0.163  1.0
  O  O15  1  0.086  0.286  0.163  1.0
[/CIF]
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The material described by CaPtO6 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Pt(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Pt(1), and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Pt(1), and one O(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Pt(1), and one O(3) atom. is represented by the CIF file [CIF]
data_CaPtO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   6.654
_cell_length_c   7.141
_cell_angle_alpha   89.697
_cell_angle_beta   89.697
_cell_angle_gamma   120.387
_symmetry_Int_Tables_number   1
_cell_volume   272.704
_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  0.332  0.668  0.250  1.0
  Ca  Ca1  1  0.668  0.332  0.750  1.0
  Pt  Pt2  1  0.000  0.000  0.500  1.0
  Pt  Pt3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.205  0.285  0.333  1.0
  O  O5  1  0.714  0.914  0.337  1.0
  O  O6  1  0.084  0.799  0.337  1.0
  O  O7  1  0.285  0.205  0.833  1.0
  O  O8  1  0.799  0.084  0.837  1.0
  O  O9  1  0.914  0.714  0.837  1.0
  O  O10  1  0.795  0.715  0.667  1.0
  O  O11  1  0.286  0.086  0.663  1.0
  O  O12  1  0.916  0.201  0.663  1.0
  O  O13  1  0.715  0.795  0.167  1.0
  O  O14  1  0.201  0.916  0.163  1.0
  O  O15  1  0.086  0.286  0.163  1.0
[/CIF]
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