The material structure described by MgFe4(CuO4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Fe site, Fe(2) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing OMgFe3 tetrahedra. is represented by the CIF card [CIF]
data_MgFe4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.818
_cell_length_b   6.818
_cell_length_c   5.773
_cell_angle_alpha   64.954
_cell_angle_beta   64.954
_cell_angle_gamma   50.686
_symmetry_Int_Tables_number   1
_cell_volume   183.451
_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  0.758  0.758  0.742  1.0
  Fe  Fe1  1  0.002  0.002  0.998  1.0
  Fe  Fe2  1  0.247  0.247  0.253  1.0
  Fe  Fe3  1  0.198  0.652  0.575  1.0
  Fe  Fe4  1  0.652  0.198  0.575  1.0
  Cu  Cu5  1  0.592  0.592  0.170  1.0
  Cu  Cu6  1  0.592  0.592  0.646  1.0
  O  O7  1  0.354  0.354  0.408  1.0
  O  O8  1  0.387  0.865  0.374  1.0
  O  O9  1  0.354  0.354  0.883  1.0
  O  O10  1  0.865  0.387  0.374  1.0
  O  O11  1  0.384  0.828  0.894  1.0
  O  O12  1  0.828  0.384  0.894  1.0
  O  O13  1  0.899  0.899  0.368  1.0
  O  O14  1  0.899  0.899  0.834  1.0
[/CIF]
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The material structure described by MgFe4(CuO4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Fe site, Fe(2) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing OMgFe3 tetrahedra. is represented by the CIF card [CIF]
data_MgFe4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.818
_cell_length_b   6.818
_cell_length_c   5.773
_cell_angle_alpha   64.954
_cell_angle_beta   64.954
_cell_angle_gamma   50.686
_symmetry_Int_Tables_number   1
_cell_volume   183.451
_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  0.758  0.758  0.742  1.0
  Fe  Fe1  1  0.002  0.002  0.998  1.0
  Fe  Fe2  1  0.247  0.247  0.253  1.0
  Fe  Fe3  1  0.198  0.652  0.575  1.0
  Fe  Fe4  1  0.652  0.198  0.575  1.0
  Cu  Cu5  1  0.592  0.592  0.170  1.0
  Cu  Cu6  1  0.592  0.592  0.646  1.0
  O  O7  1  0.354  0.354  0.408  1.0
  O  O8  1  0.387  0.865  0.374  1.0
  O  O9  1  0.354  0.354  0.883  1.0
  O  O10  1  0.865  0.387  0.374  1.0
  O  O11  1  0.384  0.828  0.894  1.0
  O  O12  1  0.828  0.384  0.894  1.0
  O  O13  1  0.899  0.899  0.368  1.0
  O  O14  1  0.899  0.899  0.834  1.0
[/CIF]
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