The crystal structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form MgOF5 octahedra that share  a cornercorner with one Fe(4)O4F trigonal bipyramid, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and edges with two equivalent Mg(1)OF5 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), one F(1), one F(2), and two equivalent F(3) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(4), one F(1), and one F(4) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 61-62°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), two equivalent O(3), and one F(4) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Fe(4)O4F trigonal bipyramids, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share  a cornercorner with one O(2)MgFe3 tetrahedra and corners with two equivalent O(1)Fe4 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form OMgFe3 tetrahedra that share corners with two equivalent O(2)MgFe3 tetrahedra and  a cornercorner with one O(1)Fe4 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are four 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(3) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Fe(3) and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.471
_cell_length_b   9.330
_cell_length_c   3.356
_cell_angle_alpha   100.246
_cell_angle_beta   89.583
_cell_angle_gamma   89.594
_symmetry_Int_Tables_number   1
_cell_volume   168.599
_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  0.633  0.004  0.653  1.0
  Fe  Fe1  1  0.134  0.961  0.139  1.0
  Fe  Fe2  1  0.944  0.473  0.898  1.0
  Fe  Fe3  1  0.476  0.351  0.335  1.0
  Fe  Fe4  1  0.283  0.679  0.500  1.0
  O  O5  1  0.162  0.433  0.375  1.0
  O  O6  1  0.330  0.885  0.608  1.0
  O  O7  1  0.116  0.672  0.998  1.0
  O  O8  1  0.643  0.346  0.831  1.0
  F  F9  1  0.458  0.127  0.227  1.0
  F  F10  1  0.760  0.908  0.101  1.0
  F  F11  1  0.967  0.087  0.676  1.0
  F  F12  1  0.607  0.582  0.451  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(2), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form MgOF5 octahedra that share  a cornercorner with one Fe(4)O4F trigonal bipyramid, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and edges with two equivalent Mg(1)OF5 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), one F(1), one F(2), and two equivalent F(3) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(4), one F(1), and one F(4) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 61-62°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), two equivalent O(3), and one F(4) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Fe(4)O4F trigonal bipyramids, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share  a cornercorner with one O(2)MgFe3 tetrahedra and corners with two equivalent O(1)Fe4 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form OMgFe3 tetrahedra that share corners with two equivalent O(2)MgFe3 tetrahedra and  a cornercorner with one O(1)Fe4 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are four 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(3) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Fe(3) and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.471
_cell_length_b   9.330
_cell_length_c   3.356
_cell_angle_alpha   100.246
_cell_angle_beta   89.583
_cell_angle_gamma   89.594
_symmetry_Int_Tables_number   1
_cell_volume   168.599
_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  0.633  0.004  0.653  1.0
  Fe  Fe1  1  0.134  0.961  0.139  1.0
  Fe  Fe2  1  0.944  0.473  0.898  1.0
  Fe  Fe3  1  0.476  0.351  0.335  1.0
  Fe  Fe4  1  0.283  0.679  0.500  1.0
  O  O5  1  0.162  0.433  0.375  1.0
  O  O6  1  0.330  0.885  0.608  1.0
  O  O7  1  0.116  0.672  0.998  1.0
  O  O8  1  0.643  0.346  0.831  1.0
  F  F9  1  0.458  0.127  0.227  1.0
  F  F10  1  0.760  0.908  0.101  1.0
  F  F11  1  0.967  0.087  0.676  1.0
  F  F12  1  0.607  0.582  0.451  1.0
[/CIF]
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