The compound described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(3), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, and edges with two equivalent Fe(2)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(2) atom to form FeO3F2 trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-55°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(3)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a tetrahedral geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) 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 file [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.174
_cell_length_b   5.421
_cell_length_c   5.958
_cell_angle_alpha   89.944
_cell_angle_beta   88.923
_cell_angle_gamma   99.694
_symmetry_Int_Tables_number   1
_cell_volume   164.697
_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  0.550  0.050  0.508  1.0
  Fe  Fe1  1  0.015  0.918  0.001  1.0
  Fe  Fe2  1  0.061  0.014  0.496  1.0
  Fe  Fe3  1  0.436  0.555  0.233  1.0
  Fe  Fe4  1  0.431  0.562  0.764  1.0
  O  O5  1  0.238  0.828  0.247  1.0
  O  O6  1  0.237  0.852  0.748  1.0
  O  O7  1  0.353  0.328  0.487  1.0
  O  O8  1  0.705  0.658  0.011  1.0
  F  F9  1  0.247  0.306  0.013  1.0
  F  F10  1  0.692  0.730  0.491  1.0
  F  F11  1  0.817  0.127  0.252  1.0
  F  F12  1  0.816  0.127  0.749  1.0
[/CIF]
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The compound described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(3), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, and edges with two equivalent Fe(2)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(2) atom to form FeO3F2 trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-55°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(3)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a tetrahedral geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) 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 file [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.174
_cell_length_b   5.421
_cell_length_c   5.958
_cell_angle_alpha   89.944
_cell_angle_beta   88.923
_cell_angle_gamma   99.694
_symmetry_Int_Tables_number   1
_cell_volume   164.697
_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  0.550  0.050  0.508  1.0
  Fe  Fe1  1  0.015  0.918  0.001  1.0
  Fe  Fe2  1  0.061  0.014  0.496  1.0
  Fe  Fe3  1  0.436  0.555  0.233  1.0
  Fe  Fe4  1  0.431  0.562  0.764  1.0
  O  O5  1  0.238  0.828  0.247  1.0
  O  O6  1  0.237  0.852  0.748  1.0
  O  O7  1  0.353  0.328  0.487  1.0
  O  O8  1  0.705  0.658  0.011  1.0
  F  F9  1  0.247  0.306  0.013  1.0
  F  F10  1  0.692  0.730  0.491  1.0
  F  F11  1  0.817  0.127  0.252  1.0
  F  F12  1  0.816  0.127  0.749  1.0
[/CIF]
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