The material described by Cs2TaCuI6 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 CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Ta(1)I6 octahedra, and faces with four equivalent Cu(1)I6 octahedra. Ta(1) is bonded to six equivalent I(1) atoms to form TaI6 octahedra that share corners with six equivalent Cu(1)I6 octahedra and faces with eight equivalent Cs(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 Ta(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent Cs(1), one Ta(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing ICs4TaCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Cs2TaCuI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.185
_cell_length_b   8.185
_cell_length_c   8.185
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   387.759
_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
  Ta  Ta2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.748  0.252  0.252  1.0
  I  I5  1  0.252  0.252  0.748  1.0
  I  I6  1  0.252  0.748  0.748  1.0
  I  I7  1  0.252  0.748  0.252  1.0
  I  I8  1  0.748  0.252  0.748  1.0
  I  I9  1  0.748  0.748  0.252  1.0
[/CIF]
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The material described by Cs2TaCuI6 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 CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Ta(1)I6 octahedra, and faces with four equivalent Cu(1)I6 octahedra. Ta(1) is bonded to six equivalent I(1) atoms to form TaI6 octahedra that share corners with six equivalent Cu(1)I6 octahedra and faces with eight equivalent Cs(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 Ta(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent Cs(1), one Ta(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing ICs4TaCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Cs2TaCuI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.185
_cell_length_b   8.185
_cell_length_c   8.185
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   387.759
_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
  Ta  Ta2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.748  0.252  0.252  1.0
  I  I5  1  0.252  0.252  0.748  1.0
  I  I6  1  0.252  0.748  0.748  1.0
  I  I7  1  0.252  0.748  0.252  1.0
  I  I8  1  0.748  0.252  0.748  1.0
  I  I9  1  0.748  0.748  0.252  1.0
[/CIF]
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