The crystal structure described by MgFe4O5F3 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(3) atom to form distorted MgO5F octahedra that share edges with four equivalent Fe(3)O3F3 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share edges with two equivalent Mg(1)O5F octahedra and edges with two equivalent Fe(3)O3F3 octahedra. There are three 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), and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), 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 water-like geometry to two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted L-shaped geometry to two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.248
_cell_length_b   5.965
_cell_length_c   5.964
_cell_angle_alpha   119.146
_cell_angle_beta   103.898
_cell_angle_gamma   76.070
_symmetry_Int_Tables_number   1
_cell_volume   156.592
_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  0.056  0.986  0.513  1.0
  Fe  Fe1  1  0.533  0.061  0.439  1.0
  Fe  Fe2  1  0.515  0.500  1.000  1.0
  Fe  Fe3  1  0.971  0.491  0.498  1.0
  Fe  Fe4  1  0.972  0.002  0.009  1.0
  O  O5  1  0.780  0.182  0.318  1.0
  O  O6  1  0.775  0.163  0.789  1.0
  O  O7  1  0.775  0.711  0.338  1.0
  O  O8  1  0.260  0.840  0.201  1.0
  O  O9  1  0.260  0.298  0.660  1.0
  F  F10  1  0.794  0.685  0.816  1.0
  F  F11  1  0.194  0.301  0.199  1.0
  F  F12  1  0.212  0.791  0.709  1.0
[/CIF]
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The crystal structure described by MgFe4O5F3 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(3) atom to form distorted MgO5F octahedra that share edges with four equivalent Fe(3)O3F3 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share edges with two equivalent Mg(1)O5F octahedra and edges with two equivalent Fe(3)O3F3 octahedra. There are three 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), and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), 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 water-like geometry to two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted L-shaped geometry to two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.248
_cell_length_b   5.965
_cell_length_c   5.964
_cell_angle_alpha   119.146
_cell_angle_beta   103.898
_cell_angle_gamma   76.070
_symmetry_Int_Tables_number   1
_cell_volume   156.592
_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  0.056  0.986  0.513  1.0
  Fe  Fe1  1  0.533  0.061  0.439  1.0
  Fe  Fe2  1  0.515  0.500  1.000  1.0
  Fe  Fe3  1  0.971  0.491  0.498  1.0
  Fe  Fe4  1  0.972  0.002  0.009  1.0
  O  O5  1  0.780  0.182  0.318  1.0
  O  O6  1  0.775  0.163  0.789  1.0
  O  O7  1  0.775  0.711  0.338  1.0
  O  O8  1  0.260  0.840  0.201  1.0
  O  O9  1  0.260  0.298  0.660  1.0
  F  F10  1  0.794  0.685  0.816  1.0
  F  F11  1  0.194  0.301  0.199  1.0
  F  F12  1  0.212  0.791  0.709  1.0
[/CIF]
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