The material described by KCuO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. O(1) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one I(1) atom. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF card [CIF]
data_KCuIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.155
_cell_length_c   6.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   142.617
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.333  0.667  0.500  1.0
  I  I2  1  0.667  0.333  0.500  1.0
  O  O3  1  0.385  0.010  0.676  1.0
  O  O4  1  0.990  0.376  0.676  1.0
  O  O5  1  0.624  0.615  0.676  1.0
  O  O6  1  0.990  0.615  0.324  1.0
  O  O7  1  0.624  0.010  0.324  1.0
  O  O8  1  0.385  0.376  0.324  1.0
[/CIF]
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The material described by KCuO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. O(1) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one I(1) atom. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF card [CIF]
data_KCuIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.155
_cell_length_c   6.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   142.617
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.333  0.667  0.500  1.0
  I  I2  1  0.667  0.333  0.500  1.0
  O  O3  1  0.385  0.010  0.676  1.0
  O  O4  1  0.990  0.376  0.676  1.0
  O  O5  1  0.624  0.615  0.676  1.0
  O  O6  1  0.990  0.615  0.324  1.0
  O  O7  1  0.624  0.010  0.324  1.0
  O  O8  1  0.385  0.376  0.324  1.0
[/CIF]
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