The material structure described by K2LiTaI6 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 Li(1)I6 octahedra, and faces with four equivalent Ta(1)I6 octahedra. Li(1) is bonded to six equivalent I(1) atoms to form LiI6 octahedra that share corners with six equivalent Ta(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to six equivalent I(1) atoms to form TaI6 octahedra that share corners with six equivalent Li(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to four equivalent K(1), one Li(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_K2LiTaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.216
_cell_length_b   8.216
_cell_length_c   8.216
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   392.183
_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  0.250  0.250  0.250  1.0
  K  K1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.244  0.244  0.756  1.0
  I  I5  1  0.244  0.756  0.756  1.0
  I  I6  1  0.756  0.756  0.244  1.0
  I  I7  1  0.244  0.756  0.244  1.0
  I  I8  1  0.756  0.244  0.756  1.0
  I  I9  1  0.756  0.244  0.244  1.0
[/CIF]
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The material structure described by K2LiTaI6 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 Li(1)I6 octahedra, and faces with four equivalent Ta(1)I6 octahedra. Li(1) is bonded to six equivalent I(1) atoms to form LiI6 octahedra that share corners with six equivalent Ta(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to six equivalent I(1) atoms to form TaI6 octahedra that share corners with six equivalent Li(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to four equivalent K(1), one Li(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_K2LiTaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.216
_cell_length_b   8.216
_cell_length_c   8.216
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   392.183
_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  0.250  0.250  0.250  1.0
  K  K1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.244  0.244  0.756  1.0
  I  I5  1  0.244  0.756  0.756  1.0
  I  I6  1  0.756  0.756  0.244  1.0
  I  I7  1  0.244  0.756  0.244  1.0
  I  I8  1  0.756  0.244  0.756  1.0
  I  I9  1  0.756  0.244  0.244  1.0
[/CIF]
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