The material structure described by MgFe4O5F3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form MgO3F3 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  a faceface with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. 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 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(4)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-75°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-54°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one F(1), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) 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 distorted FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted 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 distorted T-shaped geometry to one Mg(1), one Fe(3), 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   5.237
_cell_length_b   5.845
_cell_length_c   5.824
_cell_angle_alpha   117.613
_cell_angle_beta   99.724
_cell_angle_gamma   81.096
_symmetry_Int_Tables_number   1
_cell_volume   155.077
_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  0.024  0.755  0.289  1.0
  Fe  Fe1  1  0.548  0.040  0.470  1.0
  Fe  Fe2  1  0.508  0.500  0.991  1.0
  Fe  Fe3  1  0.956  0.467  0.540  1.0
  Fe  Fe4  1  0.999  0.042  0.011  1.0
  O  O5  1  0.828  0.105  0.324  1.0
  O  O6  1  0.707  0.158  0.842  1.0
  O  O7  1  0.703  0.654  0.350  1.0
  O  O8  1  0.293  0.851  0.152  1.0
  O  O9  1  0.318  0.352  0.646  1.0
  F  F10  1  0.811  0.652  0.902  1.0
  F  F11  1  0.184  0.375  0.145  1.0
  F  F12  1  0.149  0.848  0.665  1.0
[/CIF]
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The material structure described by MgFe4O5F3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form MgO3F3 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  a faceface with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. 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 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(4)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-75°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-54°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one F(1), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) 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 distorted FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted 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 distorted T-shaped geometry to one Mg(1), one Fe(3), 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   5.237
_cell_length_b   5.845
_cell_length_c   5.824
_cell_angle_alpha   117.613
_cell_angle_beta   99.724
_cell_angle_gamma   81.096
_symmetry_Int_Tables_number   1
_cell_volume   155.077
_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  0.024  0.755  0.289  1.0
  Fe  Fe1  1  0.548  0.040  0.470  1.0
  Fe  Fe2  1  0.508  0.500  0.991  1.0
  Fe  Fe3  1  0.956  0.467  0.540  1.0
  Fe  Fe4  1  0.999  0.042  0.011  1.0
  O  O5  1  0.828  0.105  0.324  1.0
  O  O6  1  0.707  0.158  0.842  1.0
  O  O7  1  0.703  0.654  0.350  1.0
  O  O8  1  0.293  0.851  0.152  1.0
  O  O9  1  0.318  0.352  0.646  1.0
  F  F10  1  0.811  0.652  0.902  1.0
  F  F11  1  0.184  0.375  0.145  1.0
  F  F12  1  0.149  0.848  0.665  1.0
[/CIF]
.