The structure described by MgFe4O5F3 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(3) atom to form MgO3F3 octahedra that share  a cornercorner with one Fe(4)O4F trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and faces with two equivalent Fe(1)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(4), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(2)O3F2 trigonal bipyramid, corners with three equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and faces with two equivalent Mg(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(1)O3F3 octahedra, corners with three equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-80°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra, and edges with two equivalent Fe(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-68°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-60°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 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 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 third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are three 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 distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.418
_cell_length_c   5.902
_cell_angle_alpha   90.460
_cell_angle_beta   92.806
_cell_angle_gamma   106.398
_symmetry_Int_Tables_number   1
_cell_volume   163.153
_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  0.515  0.025  0.041  1.0
  Fe  Fe1  1  0.003  0.987  0.993  1.0
  Fe  Fe2  1  0.049  0.950  0.463  1.0
  Fe  Fe3  1  0.423  0.548  0.266  1.0
  Fe  Fe4  1  0.539  0.473  0.749  1.0
  O  O5  1  0.229  0.812  0.239  1.0
  O  O6  1  0.323  0.290  0.013  1.0
  O  O7  1  0.282  0.304  0.509  1.0
  O  O8  1  0.656  0.726  0.997  1.0
  O  O9  1  0.713  0.691  0.502  1.0
  F  F10  1  0.208  0.845  0.747  1.0
  F  F11  1  0.826  0.143  0.262  1.0
  F  F12  1  0.748  0.221  0.802  1.0
[/CIF]
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The structure described by MgFe4O5F3 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(3) atom to form MgO3F3 octahedra that share  a cornercorner with one Fe(4)O4F trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and faces with two equivalent Fe(1)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(4), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(2)O3F2 trigonal bipyramid, corners with three equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and faces with two equivalent Mg(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(1)O3F3 octahedra, corners with three equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-80°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra, and edges with two equivalent Fe(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-68°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-60°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 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 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 third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are three 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 distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.418
_cell_length_c   5.902
_cell_angle_alpha   90.460
_cell_angle_beta   92.806
_cell_angle_gamma   106.398
_symmetry_Int_Tables_number   1
_cell_volume   163.153
_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  0.515  0.025  0.041  1.0
  Fe  Fe1  1  0.003  0.987  0.993  1.0
  Fe  Fe2  1  0.049  0.950  0.463  1.0
  Fe  Fe3  1  0.423  0.548  0.266  1.0
  Fe  Fe4  1  0.539  0.473  0.749  1.0
  O  O5  1  0.229  0.812  0.239  1.0
  O  O6  1  0.323  0.290  0.013  1.0
  O  O7  1  0.282  0.304  0.509  1.0
  O  O8  1  0.656  0.726  0.997  1.0
  O  O9  1  0.713  0.691  0.502  1.0
  F  F10  1  0.208  0.845  0.747  1.0
  F  F11  1  0.826  0.143  0.262  1.0
  F  F12  1  0.748  0.221  0.802  1.0
[/CIF]
.