The structure described by MgFe4(CuO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Cu(1) atom to form distorted OMgFe3Cu square pyramids that share  a cornercorner with one O(2)MgFe2Cu2 square pyramid, corners with five equivalent O(1)MgFe3Cu square pyramids, corners with three equivalent O(3)Fe2Cu2 tetrahedra, edges with three equivalent O(2)MgFe2Cu2 square pyramids, edges with three equivalent O(1)MgFe3Cu square pyramids, and  an edgeedge with one O(3)Fe2Cu2 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms to form distorted OMgFe2Cu2 square pyramids that share corners with two equivalent O(1)MgFe3Cu square pyramids, corners with four equivalent O(2)MgFe2Cu2 square pyramids, corners with three equivalent O(3)Fe2Cu2 tetrahedra, edges with six equivalent O(1)MgFe3Cu square pyramids, and  an edgeedge with one O(3)Fe2Cu2 tetrahedra. In the third O site, O(3) is bonded to one Fe(1), one Fe(3), and two equivalent Cu(1) atoms to form OFe2Cu2 tetrahedra that share corners with three equivalent O(2)MgFe2Cu2 square pyramids, corners with six equivalent O(1)MgFe3Cu square pyramids, corners with three equivalent O(3)Fe2Cu2 tetrahedra,  an edgeedge with one O(2)MgFe2Cu2 square pyramid, and edges with two equivalent O(1)MgFe3Cu square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.470
_cell_length_b   5.993
_cell_length_c   5.865
_cell_angle_alpha   60.707
_cell_angle_beta   63.048
_cell_angle_gamma   58.896
_symmetry_Int_Tables_number   1
_cell_volume   163.586
_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  0.625  0.125  0.125  1.0
  Fe  Fe1  1  0.104  0.974  0.961  1.0
  Fe  Fe2  1  0.146  0.276  0.289  1.0
  Fe  Fe3  1  0.125  0.625  0.625  1.0
  Fe  Fe4  1  0.625  0.125  0.625  1.0
  Cu  Cu5  1  0.625  0.625  0.125  1.0
  Cu  Cu6  1  0.625  0.625  0.625  1.0
  O  O7  1  0.346  0.360  0.389  1.0
  O  O8  1  0.344  0.880  0.388  1.0
  O  O9  1  0.346  0.360  0.905  1.0
  O  O10  1  0.796  0.405  0.400  1.0
  O  O11  1  0.454  0.845  0.850  1.0
  O  O12  1  0.906  0.370  0.862  1.0
  O  O13  1  0.904  0.890  0.345  1.0
  O  O14  1  0.904  0.890  0.861  1.0
[/CIF]
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The structure described by MgFe4(CuO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Cu(1) atom to form distorted OMgFe3Cu square pyramids that share  a cornercorner with one O(2)MgFe2Cu2 square pyramid, corners with five equivalent O(1)MgFe3Cu square pyramids, corners with three equivalent O(3)Fe2Cu2 tetrahedra, edges with three equivalent O(2)MgFe2Cu2 square pyramids, edges with three equivalent O(1)MgFe3Cu square pyramids, and  an edgeedge with one O(3)Fe2Cu2 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms to form distorted OMgFe2Cu2 square pyramids that share corners with two equivalent O(1)MgFe3Cu square pyramids, corners with four equivalent O(2)MgFe2Cu2 square pyramids, corners with three equivalent O(3)Fe2Cu2 tetrahedra, edges with six equivalent O(1)MgFe3Cu square pyramids, and  an edgeedge with one O(3)Fe2Cu2 tetrahedra. In the third O site, O(3) is bonded to one Fe(1), one Fe(3), and two equivalent Cu(1) atoms to form OFe2Cu2 tetrahedra that share corners with three equivalent O(2)MgFe2Cu2 square pyramids, corners with six equivalent O(1)MgFe3Cu square pyramids, corners with three equivalent O(3)Fe2Cu2 tetrahedra,  an edgeedge with one O(2)MgFe2Cu2 square pyramid, and edges with two equivalent O(1)MgFe3Cu square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.470
_cell_length_b   5.993
_cell_length_c   5.865
_cell_angle_alpha   60.707
_cell_angle_beta   63.048
_cell_angle_gamma   58.896
_symmetry_Int_Tables_number   1
_cell_volume   163.586
_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  0.625  0.125  0.125  1.0
  Fe  Fe1  1  0.104  0.974  0.961  1.0
  Fe  Fe2  1  0.146  0.276  0.289  1.0
  Fe  Fe3  1  0.125  0.625  0.625  1.0
  Fe  Fe4  1  0.625  0.125  0.625  1.0
  Cu  Cu5  1  0.625  0.625  0.125  1.0
  Cu  Cu6  1  0.625  0.625  0.625  1.0
  O  O7  1  0.346  0.360  0.389  1.0
  O  O8  1  0.344  0.880  0.388  1.0
  O  O9  1  0.346  0.360  0.905  1.0
  O  O10  1  0.796  0.405  0.400  1.0
  O  O11  1  0.454  0.845  0.850  1.0
  O  O12  1  0.906  0.370  0.862  1.0
  O  O13  1  0.904  0.890  0.345  1.0
  O  O14  1  0.904  0.890  0.861  1.0
[/CIF]
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