The compound described by MgFe4O7F crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(5), two equivalent O(4), and one F(1) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form edge-sharing FeO5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(5), two equivalent O(4), and one F(1) atom to form edge-sharing FeO5F octahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. 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(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. F(1) 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_MgFe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.248
_cell_length_b   5.248
_cell_length_c   5.993
_cell_angle_alpha   90.908
_cell_angle_beta   89.092
_cell_angle_gamma   105.462
_symmetry_Int_Tables_number   1
_cell_volume   159.048
_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  0.707  0.293  0.499  1.0
  Fe  Fe1  1  0.019  0.981  0.012  1.0
  Fe  Fe2  1  0.047  0.953  0.493  1.0
  Fe  Fe3  1  0.424  0.576  0.238  1.0
  Fe  Fe4  1  0.416  0.584  0.761  1.0
  O  O5  1  0.197  0.803  0.242  1.0
  O  O6  1  0.184  0.816  0.747  1.0
  O  O7  1  0.287  0.324  0.994  1.0
  O  O8  1  0.328  0.303  0.504  1.0
  O  O9  1  0.676  0.713  0.994  1.0
  O  O10  1  0.697  0.672  0.504  1.0
  O  O11  1  0.878  0.122  0.280  1.0
  F  F12  1  0.849  0.151  0.743  1.0
[/CIF]
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The compound described by MgFe4O7F crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(5), two equivalent O(4), and one F(1) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form edge-sharing FeO5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(5), two equivalent O(4), and one F(1) atom to form edge-sharing FeO5F octahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. 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(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. F(1) 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_MgFe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.248
_cell_length_b   5.248
_cell_length_c   5.993
_cell_angle_alpha   90.908
_cell_angle_beta   89.092
_cell_angle_gamma   105.462
_symmetry_Int_Tables_number   1
_cell_volume   159.048
_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  0.707  0.293  0.499  1.0
  Fe  Fe1  1  0.019  0.981  0.012  1.0
  Fe  Fe2  1  0.047  0.953  0.493  1.0
  Fe  Fe3  1  0.424  0.576  0.238  1.0
  Fe  Fe4  1  0.416  0.584  0.761  1.0
  O  O5  1  0.197  0.803  0.242  1.0
  O  O6  1  0.184  0.816  0.747  1.0
  O  O7  1  0.287  0.324  0.994  1.0
  O  O8  1  0.328  0.303  0.504  1.0
  O  O9  1  0.676  0.713  0.994  1.0
  O  O10  1  0.697  0.672  0.504  1.0
  O  O11  1  0.878  0.122  0.280  1.0
  F  F12  1  0.849  0.151  0.743  1.0
[/CIF]
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