The compound described by MgFe4O7F crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Fe(3)O4F trigonal bipyramids, edges with two equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O4F trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(3)O4F trigonal bipyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Fe(3)O4F trigonal bipyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(1)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(5), one O(7), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), and one F(1) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.057
_cell_length_b   6.034
_cell_length_c   5.736
_cell_angle_alpha   80.828
_cell_angle_beta   107.513
_cell_angle_gamma   56.840
_symmetry_Int_Tables_number   1
_cell_volume   152.942
_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  0.243  0.760  0.499  1.0
  Fe  Fe1  1  0.781  0.761  0.549  1.0
  Fe  Fe2  1  0.228  0.265  0.487  1.0
  Fe  Fe3  1  0.501  0.414  0.070  1.0
  Fe  Fe4  1  0.962  0.100  0.903  1.0
  O  O5  1  0.534  0.323  0.759  1.0
  O  O6  1  0.081  0.782  0.785  1.0
  O  O7  1  0.492  0.862  0.679  1.0
  O  O8  1  0.015  0.332  0.697  1.0
  O  O9  1  0.466  0.185  0.302  1.0
  O  O10  1  0.981  0.664  0.320  1.0
  O  O11  1  0.939  0.192  0.219  1.0
  F  F12  1  0.419  0.716  0.232  1.0
[/CIF]
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The compound described by MgFe4O7F crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Fe(3)O4F trigonal bipyramids, edges with two equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O4F trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form distorted FeO5F octahedra that share corners with three equivalent Fe(3)O4F trigonal bipyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Fe(3)O4F trigonal bipyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(1)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(5), one O(7), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), and one F(1) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.057
_cell_length_b   6.034
_cell_length_c   5.736
_cell_angle_alpha   80.828
_cell_angle_beta   107.513
_cell_angle_gamma   56.840
_symmetry_Int_Tables_number   1
_cell_volume   152.942
_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  0.243  0.760  0.499  1.0
  Fe  Fe1  1  0.781  0.761  0.549  1.0
  Fe  Fe2  1  0.228  0.265  0.487  1.0
  Fe  Fe3  1  0.501  0.414  0.070  1.0
  Fe  Fe4  1  0.962  0.100  0.903  1.0
  O  O5  1  0.534  0.323  0.759  1.0
  O  O6  1  0.081  0.782  0.785  1.0
  O  O7  1  0.492  0.862  0.679  1.0
  O  O8  1  0.015  0.332  0.697  1.0
  O  O9  1  0.466  0.185  0.302  1.0
  O  O10  1  0.981  0.664  0.320  1.0
  O  O11  1  0.939  0.192  0.219  1.0
  F  F12  1  0.419  0.716  0.232  1.0
[/CIF]
.