The material described by Ca3Cu2O4Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ca site, Ca(2) 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 rectangular see-saw-like geometry to four equivalent O(1) and one Cl(1) atom. O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(1) atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ca3Cu2(ClO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.179
_cell_length_b   11.179
_cell_length_c   11.179
_cell_angle_alpha   160.026
_cell_angle_beta   160.026
_cell_angle_gamma   28.394
_symmetry_Int_Tables_number   1
_cell_volume   162.947
_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
  Ca  Ca1  1  0.147  0.147  0.000  1.0
  Ca  Ca2  1  0.853  0.853  0.000  1.0
  Cu  Cu3  1  0.429  0.429  0.000  1.0
  Cu  Cu4  1  0.571  0.571  0.000  1.0
  Cl  Cl5  1  0.299  0.299  0.000  1.0
  Cl  Cl6  1  0.701  0.701  0.000  1.0
  O  O7  1  0.425  0.925  0.500  1.0
  O  O8  1  0.925  0.425  0.500  1.0
  O  O9  1  0.075  0.575  0.500  1.0
  O  O10  1  0.575  0.075  0.500  1.0
[/CIF]
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The material described by Ca3Cu2O4Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ca site, Ca(2) 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 rectangular see-saw-like geometry to four equivalent O(1) and one Cl(1) atom. O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(1) atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ca3Cu2(ClO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.179
_cell_length_b   11.179
_cell_length_c   11.179
_cell_angle_alpha   160.026
_cell_angle_beta   160.026
_cell_angle_gamma   28.394
_symmetry_Int_Tables_number   1
_cell_volume   162.947
_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
  Ca  Ca1  1  0.147  0.147  0.000  1.0
  Ca  Ca2  1  0.853  0.853  0.000  1.0
  Cu  Cu3  1  0.429  0.429  0.000  1.0
  Cu  Cu4  1  0.571  0.571  0.000  1.0
  Cl  Cl5  1  0.299  0.299  0.000  1.0
  Cl  Cl6  1  0.701  0.701  0.000  1.0
  O  O7  1  0.425  0.925  0.500  1.0
  O  O8  1  0.925  0.425  0.500  1.0
  O  O9  1  0.075  0.575  0.500  1.0
  O  O10  1  0.575  0.075  0.500  1.0
[/CIF]
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