The material described by Cs2CuAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cu(1)Cl6 octahedra, and faces with four equivalent Al(1)Cl6 octahedra. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Al(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Cl(1) atoms to form AlCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Cu(1), and one Al(1) atom to form a mixture of distorted corner, face, and edge-sharing ClCs4AlCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2AlCuCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.146
_cell_length_b   7.146
_cell_length_c   7.146
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   258.036
_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
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.763  0.237  0.237  1.0
  Cl  Cl5  1  0.237  0.237  0.763  1.0
  Cl  Cl6  1  0.237  0.763  0.763  1.0
  Cl  Cl7  1  0.237  0.763  0.237  1.0
  Cl  Cl8  1  0.763  0.237  0.763  1.0
  Cl  Cl9  1  0.763  0.763  0.237  1.0
[/CIF]
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The material described by Cs2CuAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cu(1)Cl6 octahedra, and faces with four equivalent Al(1)Cl6 octahedra. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Al(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Cl(1) atoms to form AlCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Cu(1), and one Al(1) atom to form a mixture of distorted corner, face, and edge-sharing ClCs4AlCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2AlCuCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.146
_cell_length_b   7.146
_cell_length_c   7.146
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   258.036
_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
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.763  0.237  0.237  1.0
  Cl  Cl5  1  0.237  0.237  0.763  1.0
  Cl  Cl6  1  0.237  0.763  0.763  1.0
  Cl  Cl7  1  0.237  0.763  0.237  1.0
  Cl  Cl8  1  0.763  0.237  0.763  1.0
  Cl  Cl9  1  0.763  0.763  0.237  1.0
[/CIF]
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