The compound described by Mg2Cu2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Cu(1), and one Cu(2) atom to form distorted corner-sharing OMg2Cu2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Cu(2) atoms to form distorted corner-sharing OMg2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.825
_cell_length_b   7.825
_cell_length_c   7.825
_cell_angle_alpha   141.388
_cell_angle_beta   140.803
_cell_angle_gamma   56.195
_symmetry_Int_Tables_number   1
_cell_volume   187.466
_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  0.413  0.880  0.531  1.0
  Mg  Mg1  1  0.651  0.120  0.534  1.0
  Mg  Mg2  1  0.913  0.383  0.534  1.0
  Mg  Mg3  1  0.151  0.617  0.531  1.0
  Cu  Cu4  1  0.980  0.000  0.980  1.0
  Cu  Cu5  1  0.480  0.500  0.980  1.0
  Cu  Cu6  1  0.805  0.776  0.082  1.0
  Cu  Cu7  1  0.305  0.224  0.029  1.0
  O  O8  1  0.781  0.778  0.473  1.0
  O  O9  1  0.695  0.222  0.003  1.0
  O  O10  1  0.281  0.808  0.003  1.0
  O  O11  1  0.195  0.192  0.473  1.0
  O  O12  1  0.788  0.740  0.798  1.0
  O  O13  1  0.058  0.260  0.048  1.0
  O  O14  1  0.288  0.490  0.048  1.0
  O  O15  1  0.558  0.510  0.798  1.0
  O  O16  1  0.164  0.867  0.531  1.0
  O  O17  1  0.664  0.133  0.298  1.0
[/CIF]
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The compound described by Mg2Cu2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Cu(1), and one Cu(2) atom to form distorted corner-sharing OMg2Cu2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Cu(2) atoms to form distorted corner-sharing OMg2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.825
_cell_length_b   7.825
_cell_length_c   7.825
_cell_angle_alpha   141.388
_cell_angle_beta   140.803
_cell_angle_gamma   56.195
_symmetry_Int_Tables_number   1
_cell_volume   187.466
_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  0.413  0.880  0.531  1.0
  Mg  Mg1  1  0.651  0.120  0.534  1.0
  Mg  Mg2  1  0.913  0.383  0.534  1.0
  Mg  Mg3  1  0.151  0.617  0.531  1.0
  Cu  Cu4  1  0.980  0.000  0.980  1.0
  Cu  Cu5  1  0.480  0.500  0.980  1.0
  Cu  Cu6  1  0.805  0.776  0.082  1.0
  Cu  Cu7  1  0.305  0.224  0.029  1.0
  O  O8  1  0.781  0.778  0.473  1.0
  O  O9  1  0.695  0.222  0.003  1.0
  O  O10  1  0.281  0.808  0.003  1.0
  O  O11  1  0.195  0.192  0.473  1.0
  O  O12  1  0.788  0.740  0.798  1.0
  O  O13  1  0.058  0.260  0.048  1.0
  O  O14  1  0.288  0.490  0.048  1.0
  O  O15  1  0.558  0.510  0.798  1.0
  O  O16  1  0.164  0.867  0.531  1.0
  O  O17  1  0.664  0.133  0.298  1.0
[/CIF]
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