The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one F(1), one F(2), one F(5), and one F(6) atom to form MgO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra,  a cornercorner with one Fe(5)O3F3 pentagonal pyramid, edges with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(3)O3F3 octahedra, and  a faceface with one Fe(5)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 42-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form distorted FeO3F2 square pyramids that share corners with three equivalent Fe(6)O2F4 octahedra,  a cornercorner with one Fe(5)O3F3 pentagonal pyramid,  an edgeedge with one Fe(2)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(5)O3F3 pentagonal pyramids,  an edgeedge with one Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 47-49°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(5)O3F3 pentagonal pyramids,  an edgeedge with one Fe(2)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), one F(2), and one F(6) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(6) atom to form distorted FeO3F3 pentagonal pyramids that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Fe(1)O3F2 square pyramid,  an edgeedge with one Fe(6)O2F4 octahedra, and  a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(6), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(1)O3F2 square pyramids, and  an edgeedge with one Fe(5)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 42-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.115
_cell_length_b   7.934
_cell_length_c   5.738
_cell_angle_alpha   95.686
_cell_angle_beta   96.128
_cell_angle_gamma   85.499
_symmetry_Int_Tables_number   1
_cell_volume   229.825
_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  0.991  0.516  0.991  1.0
  Fe  Fe1  1  0.454  0.991  0.544  1.0
  Fe  Fe2  1  0.480  0.350  0.832  1.0
  Fe  Fe3  1  0.518  0.668  0.184  1.0
  Fe  Fe4  1  0.041  0.716  0.613  1.0
  Fe  Fe5  1  0.968  0.302  0.370  1.0
  Fe  Fe6  1  0.004  0.003  0.006  1.0
  O  O7  1  0.846  0.091  0.281  1.0
  O  O8  1  0.670  0.783  0.490  1.0
  O  O9  1  0.706  0.422  0.129  1.0
  O  O10  1  0.304  0.572  0.856  1.0
  O  O11  1  0.312  0.238  0.544  1.0
  O  O12  1  0.196  0.935  0.739  1.0
  F  F13  1  0.813  0.422  0.664  1.0
  F  F14  1  0.850  0.765  0.991  1.0
  F  F15  1  0.695  0.108  0.807  1.0
  F  F16  1  0.313  0.917  0.210  1.0
  F  F17  1  0.179  0.262  0.028  1.0
  F  F18  1  0.159  0.556  0.326  1.0
[/CIF]
.
The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one F(1), one F(2), one F(5), and one F(6) atom to form MgO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra,  a cornercorner with one Fe(5)O3F3 pentagonal pyramid, edges with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(3)O3F3 octahedra, and  a faceface with one Fe(5)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 42-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form distorted FeO3F2 square pyramids that share corners with three equivalent Fe(6)O2F4 octahedra,  a cornercorner with one Fe(5)O3F3 pentagonal pyramid,  an edgeedge with one Fe(2)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(5)O3F3 pentagonal pyramids,  an edgeedge with one Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 47-49°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(5)O3F3 pentagonal pyramids,  an edgeedge with one Fe(2)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), one F(2), and one F(6) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(6) atom to form distorted FeO3F3 pentagonal pyramids that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Fe(1)O3F2 square pyramid,  an edgeedge with one Fe(6)O2F4 octahedra, and  a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(6), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(1)O3F2 square pyramids, and  an edgeedge with one Fe(5)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 42-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.115
_cell_length_b   7.934
_cell_length_c   5.738
_cell_angle_alpha   95.686
_cell_angle_beta   96.128
_cell_angle_gamma   85.499
_symmetry_Int_Tables_number   1
_cell_volume   229.825
_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  0.991  0.516  0.991  1.0
  Fe  Fe1  1  0.454  0.991  0.544  1.0
  Fe  Fe2  1  0.480  0.350  0.832  1.0
  Fe  Fe3  1  0.518  0.668  0.184  1.0
  Fe  Fe4  1  0.041  0.716  0.613  1.0
  Fe  Fe5  1  0.968  0.302  0.370  1.0
  Fe  Fe6  1  0.004  0.003  0.006  1.0
  O  O7  1  0.846  0.091  0.281  1.0
  O  O8  1  0.670  0.783  0.490  1.0
  O  O9  1  0.706  0.422  0.129  1.0
  O  O10  1  0.304  0.572  0.856  1.0
  O  O11  1  0.312  0.238  0.544  1.0
  O  O12  1  0.196  0.935  0.739  1.0
  F  F13  1  0.813  0.422  0.664  1.0
  F  F14  1  0.850  0.765  0.991  1.0
  F  F15  1  0.695  0.108  0.807  1.0
  F  F16  1  0.313  0.917  0.210  1.0
  F  F17  1  0.179  0.262  0.028  1.0
  F  F18  1  0.159  0.556  0.326  1.0
[/CIF]
.