The material structure described by MgCu2O4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Cu(1) atoms to form distorted OMg2Cu3 trigonal bipyramids that share corners with four equivalent O(3)Mg2Cu4 octahedra, corners with five equivalent O(2)Mg2Cu2 tetrahedra, corners with two equivalent O(1)Mg2Cu3 trigonal bipyramids, edges with three equivalent O(3)Mg2Cu4 octahedra,  an edgeedge with one O(2)Mg2Cu2 tetrahedra, and edges with five equivalent O(1)Mg2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-44°. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg2Cu2 tetrahedra that share corners with two equivalent O(2)Mg2Cu2 tetrahedra, corners with ten equivalent O(1)Mg2Cu3 trigonal bipyramids, edges with four equivalent O(3)Mg2Cu4 octahedra, and edges with two equivalent O(1)Mg2Cu3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Cu(1) atoms to form distorted OMg2Cu4 octahedra that share corners with two equivalent O(3)Mg2Cu4 octahedra, corners with eight equivalent O(1)Mg2Cu3 trigonal bipyramids, edges with two equivalent O(3)Mg2Cu4 octahedra, edges with four equivalent O(2)Mg2Cu2 tetrahedra, and edges with six equivalent O(1)Mg2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. is represented by the CIF file [CIF]
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   5.045
_cell_length_c   9.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.093
_symmetry_Int_Tables_number   1
_cell_volume   132.329
_cell_formula_units_Z   2
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  0.608  0.392  0.750  1.0
  Mg  Mg1  1  0.392  0.608  0.250  1.0
  Cu  Cu2  1  0.133  0.867  0.071  1.0
  Cu  Cu3  1  0.867  0.133  0.929  1.0
  Cu  Cu4  1  0.133  0.867  0.429  1.0
  Cu  Cu5  1  0.867  0.133  0.571  1.0
  O  O6  1  0.780  0.220  0.386  1.0
  O  O7  1  0.220  0.780  0.614  1.0
  O  O8  1  0.220  0.780  0.886  1.0
  O  O9  1  0.780  0.220  0.114  1.0
  O  O10  1  0.041  0.959  0.250  1.0
  O  O11  1  0.959  0.041  0.750  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by MgCu2O4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Cu(1) atoms to form distorted OMg2Cu3 trigonal bipyramids that share corners with four equivalent O(3)Mg2Cu4 octahedra, corners with five equivalent O(2)Mg2Cu2 tetrahedra, corners with two equivalent O(1)Mg2Cu3 trigonal bipyramids, edges with three equivalent O(3)Mg2Cu4 octahedra,  an edgeedge with one O(2)Mg2Cu2 tetrahedra, and edges with five equivalent O(1)Mg2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-44°. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg2Cu2 tetrahedra that share corners with two equivalent O(2)Mg2Cu2 tetrahedra, corners with ten equivalent O(1)Mg2Cu3 trigonal bipyramids, edges with four equivalent O(3)Mg2Cu4 octahedra, and edges with two equivalent O(1)Mg2Cu3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Cu(1) atoms to form distorted OMg2Cu4 octahedra that share corners with two equivalent O(3)Mg2Cu4 octahedra, corners with eight equivalent O(1)Mg2Cu3 trigonal bipyramids, edges with two equivalent O(3)Mg2Cu4 octahedra, edges with four equivalent O(2)Mg2Cu2 tetrahedra, and edges with six equivalent O(1)Mg2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. is represented by the CIF file [CIF]
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   5.045
_cell_length_c   9.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.093
_symmetry_Int_Tables_number   1
_cell_volume   132.329
_cell_formula_units_Z   2
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  0.608  0.392  0.750  1.0
  Mg  Mg1  1  0.392  0.608  0.250  1.0
  Cu  Cu2  1  0.133  0.867  0.071  1.0
  Cu  Cu3  1  0.867  0.133  0.929  1.0
  Cu  Cu4  1  0.133  0.867  0.429  1.0
  Cu  Cu5  1  0.867  0.133  0.571  1.0
  O  O6  1  0.780  0.220  0.386  1.0
  O  O7  1  0.220  0.780  0.614  1.0
  O  O8  1  0.220  0.780  0.886  1.0
  O  O9  1  0.780  0.220  0.114  1.0
  O  O10  1  0.041  0.959  0.250  1.0
  O  O11  1  0.959  0.041  0.750  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.500  1.0
[/CIF]
.