The material described by K2MoCuI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent I(1) atoms to form KI12 cuboctahedra that share corners with twelve equivalent K(1)I12 cuboctahedra, faces with six equivalent K(1)I12 cuboctahedra, faces with four equivalent Mo(1)I6 octahedra, and faces with four equivalent Cu(1)I6 octahedra. Mo(1) is bonded to six equivalent I(1) atoms to form MoI6 octahedra that share corners with six equivalent Cu(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent I(1) atoms to form CuI6 octahedra that share corners with six equivalent Mo(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent K(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing IK4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_K2CuMoI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.063
_cell_length_b   8.063
_cell_length_c   8.063
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   370.680
_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  0.750  0.750  0.750  1.0
  K  K1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.748  0.748  0.252  1.0
  I  I5  1  0.748  0.252  0.252  1.0
  I  I6  1  0.252  0.252  0.748  1.0
  I  I7  1  0.748  0.252  0.748  1.0
  I  I8  1  0.252  0.748  0.252  1.0
  I  I9  1  0.252  0.748  0.748  1.0
[/CIF]
.
The material described by K2MoCuI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent I(1) atoms to form KI12 cuboctahedra that share corners with twelve equivalent K(1)I12 cuboctahedra, faces with six equivalent K(1)I12 cuboctahedra, faces with four equivalent Mo(1)I6 octahedra, and faces with four equivalent Cu(1)I6 octahedra. Mo(1) is bonded to six equivalent I(1) atoms to form MoI6 octahedra that share corners with six equivalent Cu(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent I(1) atoms to form CuI6 octahedra that share corners with six equivalent Mo(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent K(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing IK4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_K2CuMoI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.063
_cell_length_b   8.063
_cell_length_c   8.063
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   370.680
_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  0.750  0.750  0.750  1.0
  K  K1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.748  0.748  0.252  1.0
  I  I5  1  0.748  0.252  0.252  1.0
  I  I6  1  0.252  0.252  0.748  1.0
  I  I7  1  0.748  0.252  0.748  1.0
  I  I8  1  0.252  0.748  0.252  1.0
  I  I9  1  0.252  0.748  0.748  1.0
[/CIF]
.