The material structure described by MgFe2(SO5)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.549
_cell_length_c   7.361
_cell_angle_alpha   110.901
_cell_angle_beta   113.352
_cell_angle_gamma   90.755
_symmetry_Int_Tables_number   1
_cell_volume   179.352
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.857  0.602  0.226  1.0
  S  S4  1  0.143  0.398  0.774  1.0
  O  O5  1  0.661  0.671  0.333  1.0
  O  O6  1  0.808  0.316  0.120  1.0
  O  O7  1  0.339  0.329  0.667  1.0
  O  O8  1  0.192  0.684  0.880  1.0
  O  O9  1  0.838  0.303  0.599  1.0
  O  O10  1  0.190  0.264  0.921  1.0
  O  O11  1  0.162  0.697  0.401  1.0
  O  O12  1  0.810  0.736  0.079  1.0
  O  O13  1  0.321  0.124  0.279  1.0
  O  O14  1  0.679  0.876  0.721  1.0
[/CIF]
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The material structure described by MgFe2(SO5)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.549
_cell_length_c   7.361
_cell_angle_alpha   110.901
_cell_angle_beta   113.352
_cell_angle_gamma   90.755
_symmetry_Int_Tables_number   1
_cell_volume   179.352
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.857  0.602  0.226  1.0
  S  S4  1  0.143  0.398  0.774  1.0
  O  O5  1  0.661  0.671  0.333  1.0
  O  O6  1  0.808  0.316  0.120  1.0
  O  O7  1  0.339  0.329  0.667  1.0
  O  O8  1  0.192  0.684  0.880  1.0
  O  O9  1  0.838  0.303  0.599  1.0
  O  O10  1  0.190  0.264  0.921  1.0
  O  O11  1  0.162  0.697  0.401  1.0
  O  O12  1  0.810  0.736  0.079  1.0
  O  O13  1  0.321  0.124  0.279  1.0
  O  O14  1  0.679  0.876  0.721  1.0
[/CIF]
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