The crystal structure described by K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. K(1) is bonded in a body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Cu(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4Cu square pyramids. In the second Cl site, Cl(2) is bonded to four equivalent K(1) and one Cu(1) atom to form a mixture of corner, face, and edge-sharing ClK4Cu square pyramids. is represented by the CIF card [CIF]
data_K2Cu(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   7.121
_cell_length_c   8.335
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.661
_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
  K  K0  1  0.000  0.500  0.250  1.0
  K  K1  1  0.000  0.500  0.750  1.0
  K  K2  1  0.500  0.000  0.250  1.0
  K  K3  1  0.500  0.000  0.750  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.220  0.220  0.000  1.0
  Cl  Cl7  1  0.780  0.780  0.000  1.0
  Cl  Cl8  1  0.280  0.720  0.500  1.0
  Cl  Cl9  1  0.720  0.280  0.500  1.0
  Cl  Cl10  1  0.285  0.715  0.000  1.0
  Cl  Cl11  1  0.715  0.285  0.000  1.0
  Cl  Cl12  1  0.785  0.785  0.500  1.0
  Cl  Cl13  1  0.215  0.215  0.500  1.0
  O  O14  1  0.000  0.000  0.210  1.0
  O  O15  1  0.000  0.000  0.790  1.0
  O  O16  1  0.500  0.500  0.710  1.0
  O  O17  1  0.500  0.500  0.290  1.0
[/CIF]
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The crystal structure described by K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. K(1) is bonded in a body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Cu(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4Cu square pyramids. In the second Cl site, Cl(2) is bonded to four equivalent K(1) and one Cu(1) atom to form a mixture of corner, face, and edge-sharing ClK4Cu square pyramids. is represented by the CIF card [CIF]
data_K2Cu(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   7.121
_cell_length_c   8.335
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.661
_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
  K  K0  1  0.000  0.500  0.250  1.0
  K  K1  1  0.000  0.500  0.750  1.0
  K  K2  1  0.500  0.000  0.250  1.0
  K  K3  1  0.500  0.000  0.750  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.220  0.220  0.000  1.0
  Cl  Cl7  1  0.780  0.780  0.000  1.0
  Cl  Cl8  1  0.280  0.720  0.500  1.0
  Cl  Cl9  1  0.720  0.280  0.500  1.0
  Cl  Cl10  1  0.285  0.715  0.000  1.0
  Cl  Cl11  1  0.715  0.285  0.000  1.0
  Cl  Cl12  1  0.785  0.785  0.500  1.0
  Cl  Cl13  1  0.215  0.215  0.500  1.0
  O  O14  1  0.000  0.000  0.210  1.0
  O  O15  1  0.000  0.000  0.790  1.0
  O  O16  1  0.500  0.500  0.710  1.0
  O  O17  1  0.500  0.500  0.290  1.0
[/CIF]
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