The material described by Mg(CuO2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and edges with six equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(1), and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.823
_cell_length_b   5.825
_cell_length_c   5.826
_cell_angle_alpha   61.203
_cell_angle_beta   61.182
_cell_angle_gamma   61.192
_symmetry_Int_Tables_number   1
_cell_volume   143.453
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Cu  Cu3  1  1.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.500  1.000  1.0
  O  O5  1  0.746  0.746  0.286  1.0
  O  O6  1  0.736  0.736  0.736  1.0
  O  O7  1  0.254  0.254  0.714  1.0
  O  O8  1  0.254  0.714  0.254  1.0
  O  O9  1  0.264  0.264  0.264  1.0
  O  O10  1  0.714  0.254  0.254  1.0
  O  O11  1  0.746  0.286  0.746  1.0
  O  O12  1  0.286  0.746  0.746  1.0
[/CIF]
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The material described by Mg(CuO2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and edges with six equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(1), and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.823
_cell_length_b   5.825
_cell_length_c   5.826
_cell_angle_alpha   61.203
_cell_angle_beta   61.182
_cell_angle_gamma   61.192
_symmetry_Int_Tables_number   1
_cell_volume   143.453
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Cu  Cu3  1  1.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.500  1.000  1.0
  O  O5  1  0.746  0.746  0.286  1.0
  O  O6  1  0.736  0.736  0.736  1.0
  O  O7  1  0.254  0.254  0.714  1.0
  O  O8  1  0.254  0.714  0.254  1.0
  O  O9  1  0.264  0.264  0.264  1.0
  O  O10  1  0.714  0.254  0.254  1.0
  O  O11  1  0.746  0.286  0.746  1.0
  O  O12  1  0.286  0.746  0.746  1.0
[/CIF]
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