The structure described by MgFe2(HO2)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. H(1) is bonded in a 2-coordinate geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form corner-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(1) and two equivalent H(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Fe(2), and two equivalent H(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.379
_cell_length_b   6.379
_cell_length_c   4.484
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   29.979
_symmetry_Int_Tables_number   1
_cell_volume   91.169
_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  0.459  0.459  0.750  1.0
  Fe  Fe1  1  0.286  0.286  0.250  1.0
  Fe  Fe2  1  0.694  0.694  0.750  1.0
  H  H3  1  0.006  0.006  0.429  1.0
  H  H4  1  0.006  0.006  0.071  1.0
  O  O5  1  0.699  0.699  0.250  1.0
  O  O6  1  0.305  0.305  0.750  1.0
  O  O7  1  0.952  0.952  0.250  1.0
  O  O8  1  0.050  0.050  0.750  1.0
[/CIF]
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The structure described by MgFe2(HO2)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. H(1) is bonded in a 2-coordinate geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form corner-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(1) and two equivalent H(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Fe(2), and two equivalent H(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.379
_cell_length_b   6.379
_cell_length_c   4.484
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   29.979
_symmetry_Int_Tables_number   1
_cell_volume   91.169
_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  0.459  0.459  0.750  1.0
  Fe  Fe1  1  0.286  0.286  0.250  1.0
  Fe  Fe2  1  0.694  0.694  0.750  1.0
  H  H3  1  0.006  0.006  0.429  1.0
  H  H4  1  0.006  0.006  0.071  1.0
  O  O5  1  0.699  0.699  0.250  1.0
  O  O6  1  0.305  0.305  0.750  1.0
  O  O7  1  0.952  0.952  0.250  1.0
  O  O8  1  0.050  0.050  0.750  1.0
[/CIF]
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