The material structure described by MgCu2O3 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Cu(1) atoms. In the second O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_MgCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.234
_cell_length_b   4.062
_cell_length_c   9.454
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.188
_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  0.618  0.500  0.500  1.0
  Mg  Mg1  1  0.382  0.000  0.000  1.0
  Cu  Cu2  1  0.837  0.500  0.836  1.0
  Cu  Cu3  1  0.837  0.500  0.164  1.0
  Cu  Cu4  1  0.163  0.000  0.664  1.0
  Cu  Cu5  1  0.163  0.000  0.336  1.0
  O  O6  1  0.110  0.500  0.347  1.0
  O  O7  1  0.110  0.500  0.653  1.0
  O  O8  1  0.890  0.000  0.153  1.0
  O  O9  1  0.492  0.500  0.000  1.0
  O  O10  1  0.508  0.000  0.500  1.0
  O  O11  1  0.890  0.000  0.847  1.0
[/CIF]
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The material structure described by MgCu2O3 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Cu(1) atoms. In the second O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_MgCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.234
_cell_length_b   4.062
_cell_length_c   9.454
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.188
_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  0.618  0.500  0.500  1.0
  Mg  Mg1  1  0.382  0.000  0.000  1.0
  Cu  Cu2  1  0.837  0.500  0.836  1.0
  Cu  Cu3  1  0.837  0.500  0.164  1.0
  Cu  Cu4  1  0.163  0.000  0.664  1.0
  Cu  Cu5  1  0.163  0.000  0.336  1.0
  O  O6  1  0.110  0.500  0.347  1.0
  O  O7  1  0.110  0.500  0.653  1.0
  O  O8  1  0.890  0.000  0.153  1.0
  O  O9  1  0.492  0.500  0.000  1.0
  O  O10  1  0.508  0.000  0.500  1.0
  O  O11  1  0.890  0.000  0.847  1.0
[/CIF]
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