The material structure described by MgCu2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MgO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Cu(3)O6 octahedra, and corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Cu(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. In the third Cu site, Cu(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCu3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(3), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(2), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   5.959
_cell_length_c   5.871
_cell_angle_alpha   60.677
_cell_angle_beta   60.677
_cell_angle_gamma   59.082
_symmetry_Int_Tables_number   1
_cell_volume   147.840
_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  0.877  0.877  0.876  1.0
  Mg  Mg1  1  0.123  0.123  0.124  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.262  0.711  0.257  1.0
  O  O7  1  0.266  0.266  0.715  1.0
  O  O8  1  0.251  0.251  0.276  1.0
  O  O9  1  0.289  0.738  0.743  1.0
  O  O10  1  0.749  0.749  0.724  1.0
  O  O11  1  0.734  0.734  0.285  1.0
  O  O12  1  0.711  0.262  0.257  1.0
  O  O13  1  0.738  0.289  0.743  1.0
[/CIF]
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The material structure described by MgCu2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MgO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Cu(3)O6 octahedra, and corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Cu(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. In the third Cu site, Cu(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCu3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(3), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(2), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   5.959
_cell_length_c   5.871
_cell_angle_alpha   60.677
_cell_angle_beta   60.677
_cell_angle_gamma   59.082
_symmetry_Int_Tables_number   1
_cell_volume   147.840
_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  0.877  0.877  0.876  1.0
  Mg  Mg1  1  0.123  0.123  0.124  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.262  0.711  0.257  1.0
  O  O7  1  0.266  0.266  0.715  1.0
  O  O8  1  0.251  0.251  0.276  1.0
  O  O9  1  0.289  0.738  0.743  1.0
  O  O10  1  0.749  0.749  0.724  1.0
  O  O11  1  0.734  0.734  0.285  1.0
  O  O12  1  0.711  0.262  0.257  1.0
  O  O13  1  0.738  0.289  0.743  1.0
[/CIF]
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