The material 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(3), one O(4), one F(1), and one F(4) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, edges with two equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  a faceface with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(1), one F(3), and one F(4) atom. In the third Fe site, Fe(3) 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 four equivalent Fe(1)O3F3 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-59°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(2), and one F(3) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-69°. 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 to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), 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(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   5.853
_cell_length_c   6.163
_cell_angle_alpha   123.046
_cell_angle_beta   90.685
_cell_angle_gamma   95.117
_symmetry_Int_Tables_number   1
_cell_volume   158.048
_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  0.006  0.512  0.740  1.0
  Fe  Fe1  1  0.959  0.048  0.003  1.0
  Fe  Fe2  1  0.032  0.957  0.498  1.0
  Fe  Fe3  1  0.474  0.545  0.518  1.0
  Fe  Fe4  1  0.547  0.431  0.927  1.0
  O  O5  1  0.155  0.777  0.644  1.0
  O  O6  1  0.295  0.283  0.639  1.0
  O  O7  1  0.687  0.701  0.855  1.0
  O  O8  1  0.829  0.215  0.807  1.0
  F  F9  1  0.143  0.787  0.134  1.0
  F  F10  1  0.328  0.302  0.127  1.0
  F  F11  1  0.690  0.695  0.315  1.0
  F  F12  1  0.842  0.235  0.374  1.0
[/CIF]
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The material 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(3), one O(4), one F(1), and one F(4) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, edges with two equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  a faceface with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(1), one F(3), and one F(4) atom. In the third Fe site, Fe(3) 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 four equivalent Fe(1)O3F3 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-59°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(2), and one F(3) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-69°. 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 to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), 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(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   5.853
_cell_length_c   6.163
_cell_angle_alpha   123.046
_cell_angle_beta   90.685
_cell_angle_gamma   95.117
_symmetry_Int_Tables_number   1
_cell_volume   158.048
_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  0.006  0.512  0.740  1.0
  Fe  Fe1  1  0.959  0.048  0.003  1.0
  Fe  Fe2  1  0.032  0.957  0.498  1.0
  Fe  Fe3  1  0.474  0.545  0.518  1.0
  Fe  Fe4  1  0.547  0.431  0.927  1.0
  O  O5  1  0.155  0.777  0.644  1.0
  O  O6  1  0.295  0.283  0.639  1.0
  O  O7  1  0.687  0.701  0.855  1.0
  O  O8  1  0.829  0.215  0.807  1.0
  F  F9  1  0.143  0.787  0.134  1.0
  F  F10  1  0.328  0.302  0.127  1.0
  F  F11  1  0.690  0.695  0.315  1.0
  F  F12  1  0.842  0.235  0.374  1.0
[/CIF]
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