The crystal structure described by CuAl2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10) and three equivalent O(1) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Al(5)O6 octahedra, and corners with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Cu site, Cu(2) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form CuO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra, corners with three equivalent Al(6)O4 tetrahedra, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the third Cu site, Cu(3) is bonded to one O(2) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(5)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the fourth Cu site, Cu(4) is bonded to one O(6) and three equivalent O(8) atoms to form CuO4 tetrahedra that share corners with three equivalent Al(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with six equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the fifth Cu site, Cu(5) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CuO6 octahedra that share corners with three equivalent Cu(3)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. In the sixth Cu site, Cu(6) is bonded to one O(12) and three equivalent O(7) atoms to form CuO4 tetrahedra that share corners with three equivalent Al(4)O6 octahedra, corners with three equivalent Al(5)O6 octahedra, and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form AlO6 octahedra that share  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Al(6)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra,  an edgeedge with one Cu(2)O6 octahedra,  an edgeedge with one Cu(5)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded to one O(6), one O(9), two equivalent O(3), and two equivalent O(7) atoms to form AlO6 octahedra that share  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra,  an edgeedge with one Cu(5)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(9) and three equivalent O(4) atoms to form AlO4 tetrahedra that share corners with three equivalent Cu(5)O6 octahedra, corners with three equivalent Al(2)O6 octahedra, and corners with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Al site, Al(4) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form AlO6 octahedra that share corners with three equivalent Cu(4)O4 tetrahedra, corners with three equivalent Cu(6)O4 tetrahedra, edges with three equivalent Al(2)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(8) atoms to form AlO6 octahedra that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, corners with two equivalent Al(6)O4 tetrahedra,  an edgeedge with one Cu(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(5)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(5) and three equivalent O(11) atoms to form AlO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with six equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Cu(2), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Cu(3) and three equivalent Al(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Cu(3), one Cu(5), and two equivalent Al(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Cu(5), one Al(3), and two equivalent Al(1) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Al(6) and three equivalent Al(1) atoms. In the sixth O site, O(6) is bonded to one Cu(4) and three equivalent Al(2) atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the seventh O site, O(7) is bonded to one Cu(6), one Al(4), and two equivalent Al(2) atoms to form a mixture of distorted corner and edge-sharing OAl3Cu tetrahedra. In the eighth O site, O(8) is bonded to one Cu(4), one Al(4), and two equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Cu tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Al(3) and three equivalent Al(2) atoms. In the tenth O site, O(10) is bonded to one Cu(1) and three equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Cu trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Cu(2), one Al(6), and two equivalent Al(5) atoms. In the twelfth O site, O(12) is bonded to one Cu(6) and three equivalent Al(5) atoms to form corner-sharing OAl3Cu tetrahedra. is represented by the CIF card [CIF]
data_Al2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   14.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   406.155
_cell_formula_units_Z   6
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  0.831  0.169  0.833  1.0
  Al  Al1  1  0.831  0.662  0.833  1.0
  Al  Al2  1  0.166  0.834  0.499  1.0
  Al  Al3  1  0.338  0.169  0.833  1.0
  Al  Al4  1  0.333  0.667  0.712  1.0
  Al  Al5  1  0.333  0.667  0.334  1.0
  Al  Al6  1  0.166  0.331  0.499  1.0
  Al  Al7  1  0.499  0.501  0.167  1.0
  Al  Al8  1  0.669  0.834  0.499  1.0
  Al  Al9  1  0.499  0.998  0.167  1.0
  Al  Al10  1  0.002  0.501  0.167  1.0
  Al  Al11  1  0.000  0.000  0.042  1.0
  Cu  Cu12  1  0.333  0.667  0.959  1.0
  Cu  Cu13  1  0.667  0.333  0.997  1.0
  Cu  Cu14  1  0.667  0.333  0.623  1.0
  Cu  Cu15  1  0.000  0.000  0.293  1.0
  Cu  Cu16  1  0.000  0.000  0.662  1.0
  Cu  Cu17  1  0.667  0.333  0.376  1.0
  O  O18  1  0.514  0.486  0.906  1.0
  O  O19  1  0.667  0.333  0.762  1.0
  O  O20  1  0.514  0.028  0.906  1.0
  O  O21  1  0.972  0.486  0.906  1.0
  O  O22  1  0.847  0.153  0.572  1.0
  O  O23  1  0.678  0.839  0.759  1.0
  O  O24  1  0.000  0.000  0.909  1.0
  O  O25  1  0.000  0.000  0.430  1.0
  O  O26  1  0.847  0.694  0.572  1.0
  O  O27  1  0.161  0.322  0.759  1.0
  O  O28  1  0.306  0.153  0.572  1.0
  O  O29  1  0.161  0.839  0.759  1.0
  O  O30  1  0.043  0.521  0.424  1.0
  O  O31  1  0.187  0.813  0.246  1.0
  O  O32  1  0.333  0.667  0.583  1.0
  O  O33  1  0.479  0.957  0.424  1.0
  O  O34  1  0.333  0.667  0.098  1.0
  O  O35  1  0.187  0.374  0.246  1.0
  O  O36  1  0.626  0.813  0.246  1.0
  O  O37  1  0.479  0.521  0.424  1.0
  O  O38  1  0.338  0.169  0.090  1.0
  O  O39  1  0.667  0.333  0.229  1.0
  O  O40  1  0.831  0.662  0.090  1.0
  O  O41  1  0.831  0.169  0.090  1.0
[/CIF]
.
The crystal structure described by CuAl2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10) and three equivalent O(1) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Al(5)O6 octahedra, and corners with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Cu site, Cu(2) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form CuO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra, corners with three equivalent Al(6)O4 tetrahedra, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the third Cu site, Cu(3) is bonded to one O(2) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(5)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the fourth Cu site, Cu(4) is bonded to one O(6) and three equivalent O(8) atoms to form CuO4 tetrahedra that share corners with three equivalent Al(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with six equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the fifth Cu site, Cu(5) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CuO6 octahedra that share corners with three equivalent Cu(3)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. In the sixth Cu site, Cu(6) is bonded to one O(12) and three equivalent O(7) atoms to form CuO4 tetrahedra that share corners with three equivalent Al(4)O6 octahedra, corners with three equivalent Al(5)O6 octahedra, and corners with six equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form AlO6 octahedra that share  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Al(6)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra,  an edgeedge with one Cu(2)O6 octahedra,  an edgeedge with one Cu(5)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded to one O(6), one O(9), two equivalent O(3), and two equivalent O(7) atoms to form AlO6 octahedra that share  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra,  an edgeedge with one Cu(5)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(9) and three equivalent O(4) atoms to form AlO4 tetrahedra that share corners with three equivalent Cu(5)O6 octahedra, corners with three equivalent Al(2)O6 octahedra, and corners with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Al site, Al(4) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form AlO6 octahedra that share corners with three equivalent Cu(4)O4 tetrahedra, corners with three equivalent Cu(6)O4 tetrahedra, edges with three equivalent Al(2)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(8) atoms to form AlO6 octahedra that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, corners with two equivalent Al(6)O4 tetrahedra,  an edgeedge with one Cu(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(5)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(5) and three equivalent O(11) atoms to form AlO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with six equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Cu(2), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Cu(3) and three equivalent Al(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Cu(3), one Cu(5), and two equivalent Al(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Cu(5), one Al(3), and two equivalent Al(1) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Al(6) and three equivalent Al(1) atoms. In the sixth O site, O(6) is bonded to one Cu(4) and three equivalent Al(2) atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the seventh O site, O(7) is bonded to one Cu(6), one Al(4), and two equivalent Al(2) atoms to form a mixture of distorted corner and edge-sharing OAl3Cu tetrahedra. In the eighth O site, O(8) is bonded to one Cu(4), one Al(4), and two equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Cu tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Al(3) and three equivalent Al(2) atoms. In the tenth O site, O(10) is bonded to one Cu(1) and three equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Cu trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Cu(2), one Al(6), and two equivalent Al(5) atoms. In the twelfth O site, O(12) is bonded to one Cu(6) and three equivalent Al(5) atoms to form corner-sharing OAl3Cu tetrahedra. is represented by the CIF card [CIF]
data_Al2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   14.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   406.155
_cell_formula_units_Z   6
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  0.831  0.169  0.833  1.0
  Al  Al1  1  0.831  0.662  0.833  1.0
  Al  Al2  1  0.166  0.834  0.499  1.0
  Al  Al3  1  0.338  0.169  0.833  1.0
  Al  Al4  1  0.333  0.667  0.712  1.0
  Al  Al5  1  0.333  0.667  0.334  1.0
  Al  Al6  1  0.166  0.331  0.499  1.0
  Al  Al7  1  0.499  0.501  0.167  1.0
  Al  Al8  1  0.669  0.834  0.499  1.0
  Al  Al9  1  0.499  0.998  0.167  1.0
  Al  Al10  1  0.002  0.501  0.167  1.0
  Al  Al11  1  0.000  0.000  0.042  1.0
  Cu  Cu12  1  0.333  0.667  0.959  1.0
  Cu  Cu13  1  0.667  0.333  0.997  1.0
  Cu  Cu14  1  0.667  0.333  0.623  1.0
  Cu  Cu15  1  0.000  0.000  0.293  1.0
  Cu  Cu16  1  0.000  0.000  0.662  1.0
  Cu  Cu17  1  0.667  0.333  0.376  1.0
  O  O18  1  0.514  0.486  0.906  1.0
  O  O19  1  0.667  0.333  0.762  1.0
  O  O20  1  0.514  0.028  0.906  1.0
  O  O21  1  0.972  0.486  0.906  1.0
  O  O22  1  0.847  0.153  0.572  1.0
  O  O23  1  0.678  0.839  0.759  1.0
  O  O24  1  0.000  0.000  0.909  1.0
  O  O25  1  0.000  0.000  0.430  1.0
  O  O26  1  0.847  0.694  0.572  1.0
  O  O27  1  0.161  0.322  0.759  1.0
  O  O28  1  0.306  0.153  0.572  1.0
  O  O29  1  0.161  0.839  0.759  1.0
  O  O30  1  0.043  0.521  0.424  1.0
  O  O31  1  0.187  0.813  0.246  1.0
  O  O32  1  0.333  0.667  0.583  1.0
  O  O33  1  0.479  0.957  0.424  1.0
  O  O34  1  0.333  0.667  0.098  1.0
  O  O35  1  0.187  0.374  0.246  1.0
  O  O36  1  0.626  0.813  0.246  1.0
  O  O37  1  0.479  0.521  0.424  1.0
  O  O38  1  0.338  0.169  0.090  1.0
  O  O39  1  0.667  0.333  0.229  1.0
  O  O40  1  0.831  0.662  0.090  1.0
  O  O41  1  0.831  0.169  0.090  1.0
[/CIF]
.