The compound described by MgAl4(CuO4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent O(2) atoms to form MgO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent O(2) atoms to form CuO4 tetrahedra that share corners with four equivalent Mg(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. Al(1) is bonded in a 3-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(2) and three equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(1), and three equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_MgAl4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.344
_cell_length_c   6.344
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   180.571
_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
  Mg  Mg0  1  0.375  0.375  0.375  1.0
  Al  Al1  1  0.520  0.941  0.520  1.0
  Al  Al2  1  0.941  0.520  0.520  1.0
  Al  Al3  1  0.520  0.520  0.941  1.0
  Al  Al4  1  0.520  0.520  0.520  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  Cu  Cu6  1  0.875  0.875  0.875  1.0
  O  O7  1  0.728  0.728  0.728  1.0
  O  O8  1  0.259  0.259  0.722  1.0
  O  O9  1  0.259  0.722  0.259  1.0
  O  O10  1  0.722  0.259  0.259  1.0
  O  O11  1  0.728  0.315  0.728  1.0
  O  O12  1  0.315  0.728  0.728  1.0
  O  O13  1  0.259  0.259  0.259  1.0
  O  O14  1  0.728  0.728  0.315  1.0
[/CIF]
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The compound described by MgAl4(CuO4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent O(2) atoms to form MgO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent O(2) atoms to form CuO4 tetrahedra that share corners with four equivalent Mg(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. Al(1) is bonded in a 3-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(2) and three equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(1), and three equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_MgAl4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.344
_cell_length_c   6.344
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   180.571
_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
  Mg  Mg0  1  0.375  0.375  0.375  1.0
  Al  Al1  1  0.520  0.941  0.520  1.0
  Al  Al2  1  0.941  0.520  0.520  1.0
  Al  Al3  1  0.520  0.520  0.941  1.0
  Al  Al4  1  0.520  0.520  0.520  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  Cu  Cu6  1  0.875  0.875  0.875  1.0
  O  O7  1  0.728  0.728  0.728  1.0
  O  O8  1  0.259  0.259  0.722  1.0
  O  O9  1  0.259  0.722  0.259  1.0
  O  O10  1  0.722  0.259  0.259  1.0
  O  O11  1  0.728  0.315  0.728  1.0
  O  O12  1  0.315  0.728  0.728  1.0
  O  O13  1  0.259  0.259  0.259  1.0
  O  O14  1  0.728  0.728  0.315  1.0
[/CIF]
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