The material structure described by Cs2AuAlI6 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 Au(1)I6 octahedra, and faces with four equivalent Al(1)I6 octahedra. Au(1) is bonded to six equivalent I(1) atoms to form AuI6 octahedra that share corners with six equivalent Al(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent I(1) atoms to form AlI6 octahedra that share corners with six equivalent Au(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 Au(1), and one Al(1) atom to form a mixture of distorted corner, edge, and face-sharing ICs4AlAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Cs2AlAuI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.286
_cell_length_b   8.286
_cell_length_c   8.286
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   402.277
_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
  Al  Al2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.758  0.242  0.242  1.0
  I  I5  1  0.242  0.242  0.758  1.0
  I  I6  1  0.242  0.758  0.758  1.0
  I  I7  1  0.242  0.758  0.242  1.0
  I  I8  1  0.758  0.242  0.758  1.0
  I  I9  1  0.758  0.758  0.242  1.0
[/CIF]
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The material structure described by Cs2AuAlI6 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 Au(1)I6 octahedra, and faces with four equivalent Al(1)I6 octahedra. Au(1) is bonded to six equivalent I(1) atoms to form AuI6 octahedra that share corners with six equivalent Al(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent I(1) atoms to form AlI6 octahedra that share corners with six equivalent Au(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 Au(1), and one Al(1) atom to form a mixture of distorted corner, edge, and face-sharing ICs4AlAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Cs2AlAuI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.286
_cell_length_b   8.286
_cell_length_c   8.286
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   402.277
_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
  Al  Al2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.758  0.242  0.242  1.0
  I  I5  1  0.242  0.242  0.758  1.0
  I  I6  1  0.242  0.758  0.758  1.0
  I  I7  1  0.242  0.758  0.242  1.0
  I  I8  1  0.758  0.242  0.758  1.0
  I  I9  1  0.758  0.758  0.242  1.0
[/CIF]
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