The material structure described by MgCu2O4 crystallizes in the orthorhombic Pbcm 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 in a 4-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted water-like geometry to two equivalent Mg(1) and four equivalent Cu(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Cu(1) atoms to form corner-sharing OMg2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.043
_cell_length_b   9.067
_cell_length_c   9.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.433
_cell_formula_units_Z   4
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  0.876  0.250  0.849  1.0
  Mg  Mg1  1  0.876  0.750  0.651  1.0
  Mg  Mg2  1  0.124  0.250  0.349  1.0
  Mg  Mg3  1  0.124  0.750  0.151  1.0
  Cu  Cu4  1  0.347  0.070  0.615  1.0
  Cu  Cu5  1  0.347  0.570  0.885  1.0
  Cu  Cu6  1  0.653  0.570  0.385  1.0
  Cu  Cu7  1  0.347  0.930  0.885  1.0
  Cu  Cu8  1  0.653  0.930  0.385  1.0
  Cu  Cu9  1  0.347  0.430  0.615  1.0
  Cu  Cu10  1  0.653  0.430  0.115  1.0
  Cu  Cu11  1  0.653  0.070  0.115  1.0
  O  O12  1  0.635  0.383  0.456  1.0
  O  O13  1  0.365  0.617  0.544  1.0
  O  O14  1  0.993  0.500  0.750  1.0
  O  O15  1  0.365  0.383  0.956  1.0
  O  O16  1  0.365  0.117  0.956  1.0
  O  O17  1  0.371  0.750  0.799  1.0
  O  O18  1  0.635  0.617  0.044  1.0
  O  O19  1  0.629  0.750  0.299  1.0
  O  O20  1  0.993  0.000  0.750  1.0
  O  O21  1  0.007  0.500  0.250  1.0
  O  O22  1  0.635  0.117  0.456  1.0
  O  O23  1  0.629  0.250  0.201  1.0
  O  O24  1  0.371  0.250  0.701  1.0
  O  O25  1  0.007  0.000  0.250  1.0
  O  O26  1  0.635  0.883  0.044  1.0
  O  O27  1  0.365  0.883  0.544  1.0
[/CIF]
.
The material structure described by MgCu2O4 crystallizes in the orthorhombic Pbcm 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 in a 4-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted water-like geometry to two equivalent Mg(1) and four equivalent Cu(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Cu(1) atoms to form corner-sharing OMg2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.043
_cell_length_b   9.067
_cell_length_c   9.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.433
_cell_formula_units_Z   4
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  0.876  0.250  0.849  1.0
  Mg  Mg1  1  0.876  0.750  0.651  1.0
  Mg  Mg2  1  0.124  0.250  0.349  1.0
  Mg  Mg3  1  0.124  0.750  0.151  1.0
  Cu  Cu4  1  0.347  0.070  0.615  1.0
  Cu  Cu5  1  0.347  0.570  0.885  1.0
  Cu  Cu6  1  0.653  0.570  0.385  1.0
  Cu  Cu7  1  0.347  0.930  0.885  1.0
  Cu  Cu8  1  0.653  0.930  0.385  1.0
  Cu  Cu9  1  0.347  0.430  0.615  1.0
  Cu  Cu10  1  0.653  0.430  0.115  1.0
  Cu  Cu11  1  0.653  0.070  0.115  1.0
  O  O12  1  0.635  0.383  0.456  1.0
  O  O13  1  0.365  0.617  0.544  1.0
  O  O14  1  0.993  0.500  0.750  1.0
  O  O15  1  0.365  0.383  0.956  1.0
  O  O16  1  0.365  0.117  0.956  1.0
  O  O17  1  0.371  0.750  0.799  1.0
  O  O18  1  0.635  0.617  0.044  1.0
  O  O19  1  0.629  0.750  0.299  1.0
  O  O20  1  0.993  0.000  0.750  1.0
  O  O21  1  0.007  0.500  0.250  1.0
  O  O22  1  0.635  0.117  0.456  1.0
  O  O23  1  0.629  0.250  0.201  1.0
  O  O24  1  0.371  0.250  0.701  1.0
  O  O25  1  0.007  0.000  0.250  1.0
  O  O26  1  0.635  0.883  0.044  1.0
  O  O27  1  0.365  0.883  0.544  1.0
[/CIF]
.