The material structure described by MgFe2(OF)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to two equivalent O(2), one F(1), and one F(2) atom to form MgO2F2 tetrahedra that share corners with two equivalent Mg(1)O2F2 tetrahedra and corners with four equivalent Fe(1)O2F2 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent F(2) atoms to form FeO2F2 tetrahedra that share corners with two equivalent Fe(1)O2F2 tetrahedra and corners with four equivalent Mg(1)O2F2 tetrahedra. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted edge-sharing OMg2Fe3 square pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one 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(1) atoms. is represented by the CIF file [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   5.805
_cell_length_c   3.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   84.242
_symmetry_Int_Tables_number   1
_cell_volume   97.375
_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  0.855  0.763  0.500  1.0
  Fe  Fe1  1  0.966  0.279  0.000  1.0
  Fe  Fe2  1  0.436  0.469  0.500  1.0
  O  O3  1  0.319  0.314  0.000  1.0
  O  O4  1  0.743  0.601  0.000  1.0
  F  F5  1  0.216  0.784  0.500  1.0
  F  F6  1  0.799  0.108  0.500  1.0
[/CIF]
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The material structure described by MgFe2(OF)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to two equivalent O(2), one F(1), and one F(2) atom to form MgO2F2 tetrahedra that share corners with two equivalent Mg(1)O2F2 tetrahedra and corners with four equivalent Fe(1)O2F2 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent F(2) atoms to form FeO2F2 tetrahedra that share corners with two equivalent Fe(1)O2F2 tetrahedra and corners with four equivalent Mg(1)O2F2 tetrahedra. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted edge-sharing OMg2Fe3 square pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one 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(1) atoms. is represented by the CIF file [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   5.805
_cell_length_c   3.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   84.242
_symmetry_Int_Tables_number   1
_cell_volume   97.375
_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  0.855  0.763  0.500  1.0
  Fe  Fe1  1  0.966  0.279  0.000  1.0
  Fe  Fe2  1  0.436  0.469  0.500  1.0
  O  O3  1  0.319  0.314  0.000  1.0
  O  O4  1  0.743  0.601  0.000  1.0
  F  F5  1  0.216  0.784  0.500  1.0
  F  F6  1  0.799  0.108  0.500  1.0
[/CIF]
.