The crystal structure described by MgFe2(HO2)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent H(2), one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one H(2), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Mg(1), one Fe(1), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OMgFe4 trigonal bipyramids. 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 a mixture of distorted corner and edge-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Fe(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to two equivalent Mg(1) and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.653
_cell_length_b   6.063
_cell_length_c   6.063
_cell_angle_alpha   149.721
_cell_angle_beta   101.024
_cell_angle_gamma   78.976
_symmetry_Int_Tables_number   1
_cell_volume   84.513
_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  0.955  0.531  0.469  1.0
  Fe  Fe1  1  0.250  0.716  0.284  1.0
  Fe  Fe2  1  0.675  0.313  0.687  1.0
  H  H3  1  0.411  0.027  0.973  1.0
  H  H4  1  0.949  0.894  0.106  1.0
  O  O5  1  0.197  0.336  0.664  1.0
  O  O6  1  0.727  0.697  0.303  1.0
  O  O7  1  0.217  0.080  0.920  1.0
  O  O8  1  0.756  0.949  0.051  1.0
[/CIF]
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The crystal structure described by MgFe2(HO2)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent H(2), one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one H(2), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Mg(1), one Fe(1), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OMgFe4 trigonal bipyramids. 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 a mixture of distorted corner and edge-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Fe(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to two equivalent Mg(1) and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.653
_cell_length_b   6.063
_cell_length_c   6.063
_cell_angle_alpha   149.721
_cell_angle_beta   101.024
_cell_angle_gamma   78.976
_symmetry_Int_Tables_number   1
_cell_volume   84.513
_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  0.955  0.531  0.469  1.0
  Fe  Fe1  1  0.250  0.716  0.284  1.0
  Fe  Fe2  1  0.675  0.313  0.687  1.0
  H  H3  1  0.411  0.027  0.973  1.0
  H  H4  1  0.949  0.894  0.106  1.0
  O  O5  1  0.197  0.336  0.664  1.0
  O  O6  1  0.727  0.697  0.303  1.0
  O  O7  1  0.217  0.080  0.920  1.0
  O  O8  1  0.756  0.949  0.051  1.0
[/CIF]
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