The crystal structure described by Ca2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(1) atoms. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Cu(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.129
_cell_length_b   8.129
_cell_length_c   8.129
_cell_angle_alpha   152.385
_cell_angle_beta   152.385
_cell_angle_gamma   39.452
_symmetry_Int_Tables_number   1
_cell_volume   115.211
_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  0.396  0.396  0.000  1.0
  Ca  Ca1  1  0.604  0.604  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.182  0.182  0.000  1.0
  Cl  Cl4  1  0.818  0.818  0.000  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Ca2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(1) atoms. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Cu(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.129
_cell_length_b   8.129
_cell_length_c   8.129
_cell_angle_alpha   152.385
_cell_angle_beta   152.385
_cell_angle_gamma   39.452
_symmetry_Int_Tables_number   1
_cell_volume   115.211
_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  0.396  0.396  0.000  1.0
  Ca  Ca1  1  0.604  0.604  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.182  0.182  0.000  1.0
  Cl  Cl4  1  0.818  0.818  0.000  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.500  1.0
[/CIF]
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