The material described by Cu7AlO12 crystallizes in the cubic Im-3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Al(1) is bonded to twelve equivalent O(1) atoms to form AlO12 cuboctahedra that share faces with eight equivalent Cu(1)O6 octahedra. O(1) is bonded in a 3-coordinate geometry to one Cu(2), two equivalent Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_AlCu7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.268
_cell_length_b   6.268
_cell_length_c   6.268
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   189.592
_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
  Al  Al0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.299  0.133  0.834  1.0
  O  O9  1  0.701  0.867  0.166  1.0
  O  O10  1  0.701  0.535  0.834  1.0
  O  O11  1  0.465  0.166  0.299  1.0
  O  O12  1  0.166  0.299  0.465  1.0
  O  O13  1  0.834  0.299  0.133  1.0
  O  O14  1  0.867  0.166  0.701  1.0
  O  O15  1  0.834  0.701  0.535  1.0
  O  O16  1  0.299  0.465  0.166  1.0
  O  O17  1  0.535  0.834  0.701  1.0
  O  O18  1  0.166  0.701  0.867  1.0
  O  O19  1  0.133  0.834  0.299  1.0
[/CIF]
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The material described by Cu7AlO12 crystallizes in the cubic Im-3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Al(1) is bonded to twelve equivalent O(1) atoms to form AlO12 cuboctahedra that share faces with eight equivalent Cu(1)O6 octahedra. O(1) is bonded in a 3-coordinate geometry to one Cu(2), two equivalent Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_AlCu7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.268
_cell_length_b   6.268
_cell_length_c   6.268
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   189.592
_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
  Al  Al0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.299  0.133  0.834  1.0
  O  O9  1  0.701  0.867  0.166  1.0
  O  O10  1  0.701  0.535  0.834  1.0
  O  O11  1  0.465  0.166  0.299  1.0
  O  O12  1  0.166  0.299  0.465  1.0
  O  O13  1  0.834  0.299  0.133  1.0
  O  O14  1  0.867  0.166  0.701  1.0
  O  O15  1  0.834  0.701  0.535  1.0
  O  O16  1  0.299  0.465  0.166  1.0
  O  O17  1  0.535  0.834  0.701  1.0
  O  O18  1  0.166  0.701  0.867  1.0
  O  O19  1  0.133  0.834  0.299  1.0
[/CIF]
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