The compound described by MgFe2(OF)2 crystallizes in the triclinic P1 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 corners with three equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with three equivalent Mg(1)O3F3 octahedra, and edges with three equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. 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 corners with three equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OMgFe4 square pyramids that share corners with two equivalent O(2)Mg2Fe3 square pyramids, edges with two equivalent O(1)MgFe4 square pyramids, and edges with three 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)MgFe4 square pyramids, edges with two equivalent O(2)Mg2Fe3 square pyramids, and edges with three equivalent O(1)MgFe4 square pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(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   5.341
_cell_length_b   5.433
_cell_length_c   3.064
_cell_angle_alpha   89.518
_cell_angle_beta   104.028
_cell_angle_gamma   81.099
_symmetry_Int_Tables_number   1
_cell_volume   85.129
_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  0.539  0.965  0.941  1.0
  Fe  Fe1  1  0.993  0.221  0.182  1.0
  Fe  Fe2  1  0.457  0.448  0.412  1.0
  O  O3  1  0.253  0.286  0.825  1.0
  O  O4  1  0.732  0.122  0.522  1.0
  F  F5  1  0.320  0.832  0.351  1.0
  F  F6  1  0.706  0.599  0.017  1.0
[/CIF]
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The compound described by MgFe2(OF)2 crystallizes in the triclinic P1 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 corners with three equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with three equivalent Mg(1)O3F3 octahedra, and edges with three equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. 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 corners with three equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OMgFe4 square pyramids that share corners with two equivalent O(2)Mg2Fe3 square pyramids, edges with two equivalent O(1)MgFe4 square pyramids, and edges with three 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)MgFe4 square pyramids, edges with two equivalent O(2)Mg2Fe3 square pyramids, and edges with three equivalent O(1)MgFe4 square pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(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   5.341
_cell_length_b   5.433
_cell_length_c   3.064
_cell_angle_alpha   89.518
_cell_angle_beta   104.028
_cell_angle_gamma   81.099
_symmetry_Int_Tables_number   1
_cell_volume   85.129
_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  0.539  0.965  0.941  1.0
  Fe  Fe1  1  0.993  0.221  0.182  1.0
  Fe  Fe2  1  0.457  0.448  0.412  1.0
  O  O3  1  0.253  0.286  0.825  1.0
  O  O4  1  0.732  0.122  0.522  1.0
  F  F5  1  0.320  0.832  0.351  1.0
  F  F6  1  0.706  0.599  0.017  1.0
[/CIF]
.