The material structure described by Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent I(1) and four equivalent Cl(1,2) atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Cu(1) atoms. Cl(1,2) is bonded in a square co-planar geometry to four equivalent Na(1) atoms. is represented by the CIF card [CIF]
data_Na2Cu(ICl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   5.338
_cell_length_c   6.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.476
_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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  I  I3  1  0.000  0.500  0.000  1.0
  I  I4  1  0.500  0.000  0.000  1.0
  Cl  Cl5  1  0.000  0.000  0.500  1.0
  Cl  Cl6  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent I(1) and four equivalent Cl(1,2) atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Cu(1) atoms. Cl(1,2) is bonded in a square co-planar geometry to four equivalent Na(1) atoms. is represented by the CIF card [CIF]
data_Na2Cu(ICl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   5.338
_cell_length_c   6.720
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.476
_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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  I  I3  1  0.000  0.500  0.000  1.0
  I  I4  1  0.500  0.000  0.000  1.0
  Cl  Cl5  1  0.000  0.000  0.500  1.0
  Cl  Cl6  1  0.500  0.500  0.500  1.0
[/CIF]
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