The material structure described by Ca(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cl(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Cl(1) atom. Cl(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF card [CIF]
data_Ca(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.249
_cell_length_b   6.977
_cell_length_c   6.715
_cell_angle_alpha   74.074
_cell_angle_beta   54.411
_cell_angle_gamma   51.522
_symmetry_Int_Tables_number   1
_cell_volume   243.668
_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  0.003  0.497  0.497  1.0
  Ca  Ca1  1  0.753  0.247  0.247  1.0
  Cl  Cl2  1  0.402  0.637  0.987  1.0
  Cl  Cl3  1  0.613  0.848  0.276  1.0
  Cl  Cl4  1  0.263  0.276  0.848  1.0
  Cl  Cl5  1  0.974  0.987  0.637  1.0
  O  O6  1  0.371  0.520  0.221  1.0
  O  O7  1  0.179  0.895  0.069  1.0
  O  O8  1  0.611  0.645  0.890  1.0
  O  O9  1  0.605  0.639  0.396  1.0
  O  O10  1  0.029  0.362  0.879  1.0
  O  O11  1  0.355  0.071  0.393  1.0
  O  O12  1  0.181  0.393  0.071  1.0
  O  O13  1  0.730  0.879  0.362  1.0
  O  O14  1  0.360  0.396  0.639  1.0
  O  O15  1  0.854  0.890  0.644  1.0
  O  O16  1  0.857  0.069  0.895  1.0
  O  O17  1  0.888  0.221  0.520  1.0
[/CIF]
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The material structure described by Ca(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cl(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Cl(1) atom. Cl(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF card [CIF]
data_Ca(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.249
_cell_length_b   6.977
_cell_length_c   6.715
_cell_angle_alpha   74.074
_cell_angle_beta   54.411
_cell_angle_gamma   51.522
_symmetry_Int_Tables_number   1
_cell_volume   243.668
_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  0.003  0.497  0.497  1.0
  Ca  Ca1  1  0.753  0.247  0.247  1.0
  Cl  Cl2  1  0.402  0.637  0.987  1.0
  Cl  Cl3  1  0.613  0.848  0.276  1.0
  Cl  Cl4  1  0.263  0.276  0.848  1.0
  Cl  Cl5  1  0.974  0.987  0.637  1.0
  O  O6  1  0.371  0.520  0.221  1.0
  O  O7  1  0.179  0.895  0.069  1.0
  O  O8  1  0.611  0.645  0.890  1.0
  O  O9  1  0.605  0.639  0.396  1.0
  O  O10  1  0.029  0.362  0.879  1.0
  O  O11  1  0.355  0.071  0.393  1.0
  O  O12  1  0.181  0.393  0.071  1.0
  O  O13  1  0.730  0.879  0.362  1.0
  O  O14  1  0.360  0.396  0.639  1.0
  O  O15  1  0.854  0.890  0.644  1.0
  O  O16  1  0.857  0.069  0.895  1.0
  O  O17  1  0.888  0.221  0.520  1.0
[/CIF]
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