The compound described by MgFe3(OF)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mg(1) 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 MgO3F3 octahedra that share corners with three equivalent Fe(3)O3F3 octahedra, corners with six equivalent Fe(2)O3F3 octahedra, and  a faceface with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. In the second Fe site, Fe(2) 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 distorted FeO3F3 octahedra that share corners with six equivalent Mg(1)O3F3 octahedra and edges with three equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. 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 corners with three equivalent Mg(1)O3F3 octahedra, edges with three equivalent Fe(2)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. 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 distorted corner and edge-sharing OMgFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe3(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.332
_cell_length_b   5.651
_cell_length_c   5.333
_cell_angle_alpha   118.232
_cell_angle_beta   60.002
_cell_angle_gamma   118.326
_symmetry_Int_Tables_number   1
_cell_volume   116.497
_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  0.848  0.544  0.848  1.0
  Fe  Fe1  1  0.121  0.363  0.121  1.0
  Fe  Fe2  1  0.366  0.102  0.368  1.0
  Fe  Fe3  1  0.658  0.974  0.658  1.0
  O  O4  1  0.073  0.262  0.461  1.0
  O  O5  1  0.460  0.263  0.728  1.0
  O  O6  1  0.727  0.261  0.073  1.0
  F  F7  1  0.232  0.770  0.964  1.0
  F  F8  1  0.575  0.769  0.232  1.0
  F  F9  1  0.964  0.769  0.573  1.0
[/CIF]
.
The compound described by MgFe3(OF)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mg(1) 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 MgO3F3 octahedra that share corners with three equivalent Fe(3)O3F3 octahedra, corners with six equivalent Fe(2)O3F3 octahedra, and  a faceface with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. In the second Fe site, Fe(2) 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 distorted FeO3F3 octahedra that share corners with six equivalent Mg(1)O3F3 octahedra and edges with three equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. 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 corners with three equivalent Mg(1)O3F3 octahedra, edges with three equivalent Fe(2)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. 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 distorted corner and edge-sharing OMgFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe3(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.332
_cell_length_b   5.651
_cell_length_c   5.333
_cell_angle_alpha   118.232
_cell_angle_beta   60.002
_cell_angle_gamma   118.326
_symmetry_Int_Tables_number   1
_cell_volume   116.497
_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  0.848  0.544  0.848  1.0
  Fe  Fe1  1  0.121  0.363  0.121  1.0
  Fe  Fe2  1  0.366  0.102  0.368  1.0
  Fe  Fe3  1  0.658  0.974  0.658  1.0
  O  O4  1  0.073  0.262  0.461  1.0
  O  O5  1  0.460  0.263  0.728  1.0
  O  O6  1  0.727  0.261  0.073  1.0
  F  F7  1  0.232  0.770  0.964  1.0
  F  F8  1  0.575  0.769  0.232  1.0
  F  F9  1  0.964  0.769  0.573  1.0
[/CIF]
.