The structure described by MgFe4O5F3 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3), one F(2), and one F(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids and edges with two equivalent Fe(2)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and one F(1) atom to form distorted corner-sharing FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) 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. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a 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 T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.310
_cell_length_c   6.197
_cell_angle_alpha   88.097
_cell_angle_beta   91.903
_cell_angle_gamma   106.927
_symmetry_Int_Tables_number   1
_cell_volume   167.024
_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  0.696  0.304  0.479  1.0
  Fe  Fe1  1  0.023  0.977  0.019  1.0
  Fe  Fe2  1  0.046  0.954  0.500  1.0
  Fe  Fe3  1  0.414  0.586  0.230  1.0
  Fe  Fe4  1  0.447  0.553  0.764  1.0
  O  O5  1  0.179  0.821  0.259  1.0
  O  O6  1  0.276  0.311  0.989  1.0
  O  O7  1  0.322  0.289  0.518  1.0
  O  O8  1  0.689  0.724  0.989  1.0
  O  O9  1  0.711  0.678  0.518  1.0
  F  F10  1  0.203  0.797  0.760  1.0
  F  F11  1  0.852  0.148  0.267  1.0
  F  F12  1  0.852  0.148  0.709  1.0
[/CIF]
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The structure described by MgFe4O5F3 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3), one F(2), and one F(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids and edges with two equivalent Fe(2)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(3), and one F(1) atom to form distorted corner-sharing FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) 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. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a 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 T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.310
_cell_length_c   6.197
_cell_angle_alpha   88.097
_cell_angle_beta   91.903
_cell_angle_gamma   106.927
_symmetry_Int_Tables_number   1
_cell_volume   167.024
_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  0.696  0.304  0.479  1.0
  Fe  Fe1  1  0.023  0.977  0.019  1.0
  Fe  Fe2  1  0.046  0.954  0.500  1.0
  Fe  Fe3  1  0.414  0.586  0.230  1.0
  Fe  Fe4  1  0.447  0.553  0.764  1.0
  O  O5  1  0.179  0.821  0.259  1.0
  O  O6  1  0.276  0.311  0.989  1.0
  O  O7  1  0.322  0.289  0.518  1.0
  O  O8  1  0.689  0.724  0.989  1.0
  O  O9  1  0.711  0.678  0.518  1.0
  F  F10  1  0.203  0.797  0.760  1.0
  F  F11  1  0.852  0.148  0.267  1.0
  F  F12  1  0.852  0.148  0.709  1.0
[/CIF]
.