The compound described by MgFe6(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one F(3), one F(4), one F(6), and one F(7) atom to form MgO2F4 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, edges with two equivalent Fe(4)OF5 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(5), and one F(6) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with two equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-74°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Mg(1)O2F4 octahedra,  a cornercorner with one Fe(4)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)OF5 octahedra,  a faceface with one Mg(1)O2F4 octahedra, and  a faceface with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the fourth Fe site, Fe(4) is bonded to one O(4), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O2F4 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-72°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom. In the sixth Fe site, Fe(6) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), one F(4), and one F(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(3), and one Fe(5) 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(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Fe(1), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.542
_cell_length_b   6.028
_cell_length_c   5.757
_cell_angle_alpha   69.950
_cell_angle_beta   74.122
_cell_angle_gamma   76.558
_symmetry_Int_Tables_number   1
_cell_volume   233.685
_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  0.174  0.090  0.566  1.0
  Fe  Fe1  1  0.859  0.590  0.707  1.0
  Fe  Fe2  1  0.658  0.344  0.326  1.0
  Fe  Fe3  1  0.361  0.607  0.605  1.0
  Fe  Fe4  1  0.152  0.551  0.149  1.0
  Fe  Fe5  1  0.516  0.932  0.021  1.0
  Fe  Fe6  1  0.960  0.040  0.108  1.0
  O  O7  1  0.341  0.900  0.331  1.0
  O  O8  1  0.677  0.631  0.020  1.0
  O  O9  1  0.002  0.285  0.785  1.0
  O  O10  1  0.976  0.732  0.362  1.0
  F  F11  1  0.638  0.067  0.654  1.0
  F  F12  1  0.333  0.354  0.936  1.0
  F  F13  1  0.322  0.870  0.859  1.0
  F  F14  1  0.995  0.250  0.319  1.0
  F  F15  1  0.650  0.535  0.578  1.0
  F  F16  1  0.041  0.759  0.795  1.0
  F  F17  1  0.340  0.361  0.414  1.0
  F  F18  1  0.670  0.101  0.121  1.0
[/CIF]
.
The compound described by MgFe6(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one F(3), one F(4), one F(6), and one F(7) atom to form MgO2F4 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, edges with two equivalent Fe(4)OF5 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(5), and one F(6) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with two equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-74°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Mg(1)O2F4 octahedra,  a cornercorner with one Fe(4)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)OF5 octahedra,  a faceface with one Mg(1)O2F4 octahedra, and  a faceface with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the fourth Fe site, Fe(4) is bonded to one O(4), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O2F4 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-72°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom. In the sixth Fe site, Fe(6) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), one F(4), and one F(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(3), and one Fe(5) 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(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Fe(1), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.542
_cell_length_b   6.028
_cell_length_c   5.757
_cell_angle_alpha   69.950
_cell_angle_beta   74.122
_cell_angle_gamma   76.558
_symmetry_Int_Tables_number   1
_cell_volume   233.685
_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  0.174  0.090  0.566  1.0
  Fe  Fe1  1  0.859  0.590  0.707  1.0
  Fe  Fe2  1  0.658  0.344  0.326  1.0
  Fe  Fe3  1  0.361  0.607  0.605  1.0
  Fe  Fe4  1  0.152  0.551  0.149  1.0
  Fe  Fe5  1  0.516  0.932  0.021  1.0
  Fe  Fe6  1  0.960  0.040  0.108  1.0
  O  O7  1  0.341  0.900  0.331  1.0
  O  O8  1  0.677  0.631  0.020  1.0
  O  O9  1  0.002  0.285  0.785  1.0
  O  O10  1  0.976  0.732  0.362  1.0
  F  F11  1  0.638  0.067  0.654  1.0
  F  F12  1  0.333  0.354  0.936  1.0
  F  F13  1  0.322  0.870  0.859  1.0
  F  F14  1  0.995  0.250  0.319  1.0
  F  F15  1  0.650  0.535  0.578  1.0
  F  F16  1  0.041  0.759  0.795  1.0
  F  F17  1  0.340  0.361  0.414  1.0
  F  F18  1  0.670  0.101  0.121  1.0
[/CIF]
.