The crystal structure described by MgFe2(OF)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form MgO3F3 octahedra that share edges with two equivalent Mg(1)O3F3 octahedra and edges with four equivalent Fe(2)O3F3 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share edges with two equivalent Fe(2)O3F3 octahedra and edges with four equivalent Mg(1)O3F3 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form OMgFe3 tetrahedra that share corners with two equivalent O(2)Mg2Fe3 square pyramids, corners with two equivalent O(1)MgFe3 tetrahedra, and edges with two equivalent O(2)Mg2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form OMg2Fe3 square pyramids that share corners with two equivalent O(1)MgFe3 tetrahedra, edges with two equivalent O(2)Mg2Fe3 square pyramids, and edges with two equivalent O(1)MgFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.474
_cell_length_b   5.533
_cell_length_c   3.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.583
_symmetry_Int_Tables_number   1
_cell_volume   94.950
_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  0.491  0.954  0.000  1.0
  Fe  Fe1  1  0.956  0.199  0.000  1.0
  Fe  Fe2  1  0.472  0.442  0.500  1.0
  O  O3  1  0.302  0.262  0.000  1.0
  O  O4  1  0.732  0.134  0.500  1.0
  F  F5  1  0.312  0.801  0.500  1.0
  F  F6  1  0.664  0.637  0.000  1.0
[/CIF]
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The crystal structure described by MgFe2(OF)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form MgO3F3 octahedra that share edges with two equivalent Mg(1)O3F3 octahedra and edges with four equivalent Fe(2)O3F3 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share edges with two equivalent Fe(2)O3F3 octahedra and edges with four equivalent Mg(1)O3F3 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form OMgFe3 tetrahedra that share corners with two equivalent O(2)Mg2Fe3 square pyramids, corners with two equivalent O(1)MgFe3 tetrahedra, and edges with two equivalent O(2)Mg2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form OMg2Fe3 square pyramids that share corners with two equivalent O(1)MgFe3 tetrahedra, edges with two equivalent O(2)Mg2Fe3 square pyramids, and edges with two equivalent O(1)MgFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.474
_cell_length_b   5.533
_cell_length_c   3.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.583
_symmetry_Int_Tables_number   1
_cell_volume   94.950
_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  0.491  0.954  0.000  1.0
  Fe  Fe1  1  0.956  0.199  0.000  1.0
  Fe  Fe2  1  0.472  0.442  0.500  1.0
  O  O3  1  0.302  0.262  0.000  1.0
  O  O4  1  0.732  0.134  0.500  1.0
  F  F5  1  0.312  0.801  0.500  1.0
  F  F6  1  0.664  0.637  0.000  1.0
[/CIF]
.