The material structure described by MgFe4(HO2)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one H(3), one O(3), one O(7), and two equivalent O(5) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent O(7) atoms. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the third Fe site, Fe(3) is bonded to one O(4), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one H(3), one O(3), one O(8), two equivalent O(2), and two equivalent O(6) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Mg(1), one Fe(4), and one O(3) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(4) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1), two equivalent Fe(4), and one H(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mg(1), one Fe(4), two equivalent Fe(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(3), two equivalent Fe(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one Fe(1), two equivalent Fe(3), and one H(1) atom. In the sixth O site, O(6) is bonded to one Fe(2), two equivalent Fe(4), and one H(2) atom to form a mixture of distorted edge and corner-sharing OFe3H tetrahedra. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(1) atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(4), two equivalent Fe(2), and one H(4) atom to form a mixture of distorted edge and corner-sharing OFe3H tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(HO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.845
_cell_length_b   3.145
_cell_length_c   4.730
_cell_angle_alpha   90.000
_cell_angle_beta   92.760
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.178
_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  0.503  0.750  0.926  1.0
  Fe  Fe1  1  0.639  0.250  0.506  1.0
  Fe  Fe2  1  0.114  0.250  0.952  1.0
  Fe  Fe3  1  0.347  0.750  0.459  1.0
  Fe  Fe4  1  0.885  0.750  0.033  1.0
  H  H5  1  0.336  0.250  0.006  1.0
  H  H6  1  0.872  0.250  0.483  1.0
  H  H7  1  0.680  0.750  0.047  1.0
  H  H8  1  0.116  0.750  0.505  1.0
  O  O9  1  0.284  0.250  0.178  1.0
  O  O10  1  0.817  0.250  0.302  1.0
  O  O11  1  0.695  0.750  0.840  1.0
  O  O12  1  0.172  0.750  0.685  1.0
  O  O13  1  0.429  0.250  0.742  1.0
  O  O14  1  0.935  0.250  0.801  1.0
  O  O15  1  0.549  0.750  0.322  1.0
  O  O16  1  0.056  0.750  0.186  1.0
[/CIF]
.
The material structure described by MgFe4(HO2)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one H(3), one O(3), one O(7), and two equivalent O(5) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent O(7) atoms. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the third Fe site, Fe(3) is bonded to one O(4), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one H(3), one O(3), one O(8), two equivalent O(2), and two equivalent O(6) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Mg(1), one Fe(4), and one O(3) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(4) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1), two equivalent Fe(4), and one H(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mg(1), one Fe(4), two equivalent Fe(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(3), two equivalent Fe(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one Fe(1), two equivalent Fe(3), and one H(1) atom. In the sixth O site, O(6) is bonded to one Fe(2), two equivalent Fe(4), and one H(2) atom to form a mixture of distorted edge and corner-sharing OFe3H tetrahedra. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(1) atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(4), two equivalent Fe(2), and one H(4) atom to form a mixture of distorted edge and corner-sharing OFe3H tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(HO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.845
_cell_length_b   3.145
_cell_length_c   4.730
_cell_angle_alpha   90.000
_cell_angle_beta   92.760
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.178
_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  0.503  0.750  0.926  1.0
  Fe  Fe1  1  0.639  0.250  0.506  1.0
  Fe  Fe2  1  0.114  0.250  0.952  1.0
  Fe  Fe3  1  0.347  0.750  0.459  1.0
  Fe  Fe4  1  0.885  0.750  0.033  1.0
  H  H5  1  0.336  0.250  0.006  1.0
  H  H6  1  0.872  0.250  0.483  1.0
  H  H7  1  0.680  0.750  0.047  1.0
  H  H8  1  0.116  0.750  0.505  1.0
  O  O9  1  0.284  0.250  0.178  1.0
  O  O10  1  0.817  0.250  0.302  1.0
  O  O11  1  0.695  0.750  0.840  1.0
  O  O12  1  0.172  0.750  0.685  1.0
  O  O13  1  0.429  0.250  0.742  1.0
  O  O14  1  0.935  0.250  0.801  1.0
  O  O15  1  0.549  0.750  0.322  1.0
  O  O16  1  0.056  0.750  0.186  1.0
[/CIF]
.