The material structure described by MgFe4O5F3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(2)O4F square pyramids, edges with two equivalent Fe(3)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F square pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form distorted FeO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, and  an edgeedge with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(2)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. 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 FeO3F3 octahedra that share corners with three equivalent Fe(2)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. 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 edge and corner-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 distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(3), and one Fe(4) atom. is represented by the CIF file [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   5.810
_cell_length_c   5.815
_cell_angle_alpha   119.527
_cell_angle_beta   100.450
_cell_angle_gamma   79.422
_symmetry_Int_Tables_number   1
_cell_volume   151.065
_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  0.492  0.745  0.732  1.0
  Fe  Fe1  1  0.579  0.030  0.449  1.0
  Fe  Fe2  1  0.446  0.459  0.019  1.0
  Fe  Fe3  1  0.995  0.468  0.477  1.0
  Fe  Fe4  1  0.990  0.999  0.020  1.0
  O  O5  1  0.854  0.117  0.344  1.0
  O  O6  1  0.647  0.102  0.846  1.0
  O  O7  1  0.636  0.638  0.375  1.0
  O  O8  1  0.353  0.850  0.098  1.0
  O  O9  1  0.365  0.382  0.634  1.0
  F  F10  1  0.850  0.636  0.859  1.0
  F  F11  1  0.154  0.350  0.108  1.0
  F  F12  1  0.125  0.855  0.647  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(2), one O(3), one O(4), one O(5), one F(1), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(2)O4F square pyramids, edges with two equivalent Fe(3)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F square pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form distorted FeO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, and  an edgeedge with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(2)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. 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 FeO3F3 octahedra that share corners with three equivalent Fe(2)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. 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 edge and corner-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 distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(3), and one Fe(4) atom. is represented by the CIF file [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   5.810
_cell_length_c   5.815
_cell_angle_alpha   119.527
_cell_angle_beta   100.450
_cell_angle_gamma   79.422
_symmetry_Int_Tables_number   1
_cell_volume   151.065
_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  0.492  0.745  0.732  1.0
  Fe  Fe1  1  0.579  0.030  0.449  1.0
  Fe  Fe2  1  0.446  0.459  0.019  1.0
  Fe  Fe3  1  0.995  0.468  0.477  1.0
  Fe  Fe4  1  0.990  0.999  0.020  1.0
  O  O5  1  0.854  0.117  0.344  1.0
  O  O6  1  0.647  0.102  0.846  1.0
  O  O7  1  0.636  0.638  0.375  1.0
  O  O8  1  0.353  0.850  0.098  1.0
  O  O9  1  0.365  0.382  0.634  1.0
  F  F10  1  0.850  0.636  0.859  1.0
  F  F11  1  0.154  0.350  0.108  1.0
  F  F12  1  0.125  0.855  0.647  1.0
[/CIF]
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