The material described by Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. Rb(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. 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 in a distorted single-bond geometry to four equivalent Rb(1) and one Cu(1) atom. In the second Cl site, Cl(2) is bonded to four equivalent Rb(1) and one Cu(1) atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids. is represented by the CIF card [CIF]
data_Rb2Cu(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.412
_cell_length_c   8.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.455
_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
  Rb  Rb0  1  0.000  0.500  0.250  1.0
  Rb  Rb1  1  0.000  0.500  0.750  1.0
  Rb  Rb2  1  0.500  0.000  0.250  1.0
  Rb  Rb3  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  0.212  0.212  0.000  1.0
  Cl  Cl7  1  0.788  0.788  0.000  1.0
  Cl  Cl8  1  0.288  0.712  0.500  1.0
  Cl  Cl9  1  0.712  0.288  0.500  1.0
  Cl  Cl10  1  0.278  0.722  0.000  1.0
  Cl  Cl11  1  0.722  0.278  0.000  1.0
  Cl  Cl12  1  0.778  0.778  0.500  1.0
  Cl  Cl13  1  0.222  0.222  0.500  1.0
  O  O14  1  0.000  0.000  0.204  1.0
  O  O15  1  0.000  0.000  0.796  1.0
  O  O16  1  0.500  0.500  0.704  1.0
  O  O17  1  0.500  0.500  0.296  1.0
[/CIF]
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The material described by Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. Rb(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. 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 in a distorted single-bond geometry to four equivalent Rb(1) and one Cu(1) atom. In the second Cl site, Cl(2) is bonded to four equivalent Rb(1) and one Cu(1) atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids. is represented by the CIF card [CIF]
data_Rb2Cu(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.412
_cell_length_c   8.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.455
_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
  Rb  Rb0  1  0.000  0.500  0.250  1.0
  Rb  Rb1  1  0.000  0.500  0.750  1.0
  Rb  Rb2  1  0.500  0.000  0.250  1.0
  Rb  Rb3  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  0.212  0.212  0.000  1.0
  Cl  Cl7  1  0.788  0.788  0.000  1.0
  Cl  Cl8  1  0.288  0.712  0.500  1.0
  Cl  Cl9  1  0.712  0.288  0.500  1.0
  Cl  Cl10  1  0.278  0.722  0.000  1.0
  Cl  Cl11  1  0.722  0.278  0.000  1.0
  Cl  Cl12  1  0.778  0.778  0.500  1.0
  Cl  Cl13  1  0.222  0.222  0.500  1.0
  O  O14  1  0.000  0.000  0.204  1.0
  O  O15  1  0.000  0.000  0.796  1.0
  O  O16  1  0.500  0.500  0.704  1.0
  O  O17  1  0.500  0.500  0.296  1.0
[/CIF]
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