The material described by MgFe2(HO2)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent H(1), two equivalent O(1), 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(2) and two equivalent O(3) atoms to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. H(1) is bonded in a distorted linear geometry to one Mg(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Fe(2) atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with four equivalent O(2)Fe4 tetrahedra and corners with four equivalent O(1)Mg2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form OFe4 tetrahedra that share corners with four equivalent O(3)Fe2H2 tetrahedra, corners with four equivalent O(2)Fe4 tetrahedra, and corners with four equivalent O(1)Mg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Fe(1) and two equivalent H(1) atoms to form distorted OFe2H2 tetrahedra that share corners with two equivalent O(3)Fe2H2 tetrahedra and corners with four equivalent O(2)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to two equivalent Mg(1) 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   7.078
_cell_length_b   7.078
_cell_length_c   3.905
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   28.338
_symmetry_Int_Tables_number   1
_cell_volume   92.838
_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  0.102  0.102  0.250  1.0
  Fe  Fe1  1  0.355  0.355  0.250  1.0
  Fe  Fe2  1  0.721  0.721  0.750  1.0
  H  H3  1  0.986  0.986  0.541  1.0
  H  H4  1  0.986  0.986  0.959  1.0
  O  O5  1  0.669  0.669  0.250  1.0
  O  O6  1  0.300  0.300  0.750  1.0
  O  O7  1  0.939  0.939  0.250  1.0
  O  O8  1  0.045  0.045  0.750  1.0
[/CIF]
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The material described by MgFe2(HO2)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent H(1), two equivalent O(1), 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(2) and two equivalent O(3) atoms to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. H(1) is bonded in a distorted linear geometry to one Mg(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Fe(2) atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with four equivalent O(2)Fe4 tetrahedra and corners with four equivalent O(1)Mg2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form OFe4 tetrahedra that share corners with four equivalent O(3)Fe2H2 tetrahedra, corners with four equivalent O(2)Fe4 tetrahedra, and corners with four equivalent O(1)Mg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Fe(1) and two equivalent H(1) atoms to form distorted OFe2H2 tetrahedra that share corners with two equivalent O(3)Fe2H2 tetrahedra and corners with four equivalent O(2)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to two equivalent Mg(1) 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   7.078
_cell_length_b   7.078
_cell_length_c   3.905
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   28.338
_symmetry_Int_Tables_number   1
_cell_volume   92.838
_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  0.102  0.102  0.250  1.0
  Fe  Fe1  1  0.355  0.355  0.250  1.0
  Fe  Fe2  1  0.721  0.721  0.750  1.0
  H  H3  1  0.986  0.986  0.541  1.0
  H  H4  1  0.986  0.986  0.959  1.0
  O  O5  1  0.669  0.669  0.250  1.0
  O  O6  1  0.300  0.300  0.750  1.0
  O  O7  1  0.939  0.939  0.250  1.0
  O  O8  1  0.045  0.045  0.750  1.0
[/CIF]
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