The compound described by Cs2KBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent K(1)I6 octahedra, and faces with four equivalent Bi(1)I6 octahedra. K(1) is bonded to six equivalent I(1) atoms to form KI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 octahedra that share corners with six equivalent K(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to four equivalent Cs(1), one K(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Cs2KBiI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.149
_cell_length_b   9.149
_cell_length_c   9.149
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   541.588
_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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.762  0.238  0.238  1.0
  I  I5  1  0.238  0.238  0.762  1.0
  I  I6  1  0.238  0.762  0.762  1.0
  I  I7  1  0.238  0.762  0.238  1.0
  I  I8  1  0.762  0.238  0.762  1.0
  I  I9  1  0.762  0.762  0.238  1.0
[/CIF]
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The compound described by Cs2KBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent K(1)I6 octahedra, and faces with four equivalent Bi(1)I6 octahedra. K(1) is bonded to six equivalent I(1) atoms to form KI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 octahedra that share corners with six equivalent K(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to four equivalent Cs(1), one K(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Cs2KBiI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.149
_cell_length_b   9.149
_cell_length_c   9.149
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   541.588
_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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.762  0.238  0.238  1.0
  I  I5  1  0.238  0.238  0.762  1.0
  I  I6  1  0.238  0.762  0.762  1.0
  I  I7  1  0.238  0.762  0.238  1.0
  I  I8  1  0.762  0.238  0.762  1.0
  I  I9  1  0.762  0.762  0.238  1.0
[/CIF]
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