The compound described by Mg(CuO2)4 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent O(2) atoms to form MgO4 tetrahedra that share corners with twelve equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Cu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CuO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra and edges with six equivalent Cu(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Mg(1) and three equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.902
_cell_length_c   5.900
_cell_angle_alpha   59.957
_cell_angle_beta   60.042
_cell_angle_gamma   59.993
_symmetry_Int_Tables_number   1
_cell_volume   145.225
_cell_formula_units_Z   1
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  0.125  0.125  0.125  1.0
  Cu  Cu1  1  0.501  0.501  0.501  1.0
  Cu  Cu2  1  0.501  0.998  0.501  1.0
  Cu  Cu3  1  0.998  0.501  0.501  1.0
  Cu  Cu4  1  0.501  0.501  0.998  1.0
  O  O5  1  0.734  0.734  0.298  1.0
  O  O6  1  0.734  0.734  0.734  1.0
  O  O7  1  0.262  0.263  0.712  1.0
  O  O8  1  0.263  0.712  0.263  1.0
  O  O9  1  0.263  0.263  0.263  1.0
  O  O10  1  0.712  0.263  0.263  1.0
  O  O11  1  0.734  0.298  0.734  1.0
  O  O12  1  0.298  0.734  0.734  1.0
[/CIF]
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The compound described by Mg(CuO2)4 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent O(2) atoms to form MgO4 tetrahedra that share corners with twelve equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Cu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CuO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra and edges with six equivalent Cu(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Mg(1) and three equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.902
_cell_length_c   5.900
_cell_angle_alpha   59.957
_cell_angle_beta   60.042
_cell_angle_gamma   59.993
_symmetry_Int_Tables_number   1
_cell_volume   145.225
_cell_formula_units_Z   1
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  0.125  0.125  0.125  1.0
  Cu  Cu1  1  0.501  0.501  0.501  1.0
  Cu  Cu2  1  0.501  0.998  0.501  1.0
  Cu  Cu3  1  0.998  0.501  0.501  1.0
  Cu  Cu4  1  0.501  0.501  0.998  1.0
  O  O5  1  0.734  0.734  0.298  1.0
  O  O6  1  0.734  0.734  0.734  1.0
  O  O7  1  0.262  0.263  0.712  1.0
  O  O8  1  0.263  0.712  0.263  1.0
  O  O9  1  0.263  0.263  0.263  1.0
  O  O10  1  0.712  0.263  0.263  1.0
  O  O11  1  0.734  0.298  0.734  1.0
  O  O12  1  0.298  0.734  0.734  1.0
[/CIF]
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