The crystal structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, edges with two equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), and one F(4) atom. 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(3) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Mg(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, and corners with four equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-68°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like 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 trigonal pyramidal 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 rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), 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 Mg(1), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.199
_cell_length_c   6.000
_cell_angle_alpha   81.198
_cell_angle_beta   92.671
_cell_angle_gamma   97.690
_symmetry_Int_Tables_number   1
_cell_volume   157.717
_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  0.229  0.516  0.089  1.0
  Fe  Fe1  1  0.243  0.476  0.639  1.0
  Fe  Fe2  1  0.144  0.002  0.264  1.0
  Fe  Fe3  1  0.841  0.950  0.802  1.0
  Fe  Fe4  1  0.771  0.514  0.370  1.0
  O  O5  1  0.084  0.227  0.899  1.0
  O  O6  1  0.053  0.318  0.378  1.0
  O  O7  1  0.956  0.764  0.571  1.0
  O  O8  1  0.933  0.737  0.090  1.0
  F  F9  1  0.463  0.740  0.847  1.0
  F  F10  1  0.440  0.723  0.344  1.0
  F  F11  1  0.602  0.254  0.637  1.0
  F  F12  1  0.516  0.292  0.187  1.0
[/CIF]
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The crystal structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, edges with two equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), and one F(4) atom. 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(3) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Mg(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, and corners with four equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-68°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like 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 trigonal pyramidal 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 rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), 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 Mg(1), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.199
_cell_length_c   6.000
_cell_angle_alpha   81.198
_cell_angle_beta   92.671
_cell_angle_gamma   97.690
_symmetry_Int_Tables_number   1
_cell_volume   157.717
_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  0.229  0.516  0.089  1.0
  Fe  Fe1  1  0.243  0.476  0.639  1.0
  Fe  Fe2  1  0.144  0.002  0.264  1.0
  Fe  Fe3  1  0.841  0.950  0.802  1.0
  Fe  Fe4  1  0.771  0.514  0.370  1.0
  O  O5  1  0.084  0.227  0.899  1.0
  O  O6  1  0.053  0.318  0.378  1.0
  O  O7  1  0.956  0.764  0.571  1.0
  O  O8  1  0.933  0.737  0.090  1.0
  F  F9  1  0.463  0.740  0.847  1.0
  F  F10  1  0.440  0.723  0.344  1.0
  F  F11  1  0.602  0.254  0.637  1.0
  F  F12  1  0.516  0.292  0.187  1.0
[/CIF]
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