The structure described by MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(2), one F(2), one F(9), and two equivalent F(12) atoms. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 45-65°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the twelfth Fe site, Fe(12) is bonded in a 6-coordinate geometry to one O(7), two equivalent O(11), one F(6), and two equivalent F(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded to one Mg(1), one Fe(9), and two equivalent Fe(12) atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(10) atoms. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe12(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.658
_cell_length_b   14.679
_cell_length_c   3.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.645
_symmetry_Int_Tables_number   1
_cell_volume   438.292
_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  0.905  0.817  0.000  1.0
  Fe  Fe1  1  0.955  0.022  0.000  1.0
  Fe  Fe2  1  0.029  0.327  0.000  1.0
  Fe  Fe3  1  0.049  0.644  0.000  1.0
  Fe  Fe4  1  0.213  0.162  0.500  1.0
  Fe  Fe5  1  0.278  0.478  0.500  1.0
  Fe  Fe6  1  0.201  0.884  0.500  1.0
  Fe  Fe7  1  0.500  0.338  0.000  1.0
  Fe  Fe8  1  0.479  0.011  0.000  1.0
  Fe  Fe9  1  0.578  0.645  0.000  1.0
  Fe  Fe10  1  0.732  0.159  0.500  1.0
  Fe  Fe11  1  0.756  0.479  0.500  1.0
  Fe  Fe12  1  0.635  0.835  0.500  1.0
  O  O13  1  0.097  0.265  0.500  1.0
  O  O14  1  0.011  0.909  0.500  1.0
  O  O15  1  0.136  0.095  0.000  1.0
  O  O16  1  0.170  0.434  0.000  1.0
  O  O17  1  0.291  0.931  0.000  1.0
  O  O18  1  0.418  0.392  0.500  1.0
  O  O19  1  0.535  0.945  0.500  1.0
  O  O20  1  0.650  0.584  0.500  1.0
  O  O21  1  0.633  0.110  0.000  1.0
  O  O22  1  0.676  0.417  0.000  1.0
  O  O23  1  0.700  0.760  0.000  1.0
  O  O24  1  0.885  0.081  0.500  1.0
  F  F25  1  0.162  0.597  0.500  1.0
  F  F26  1  0.148  0.777  0.000  1.0
  F  F27  1  0.337  0.232  0.000  1.0
  F  F28  1  0.388  0.555  0.000  1.0
  F  F29  1  0.382  0.086  0.500  1.0
  F  F30  1  0.474  0.709  0.500  1.0
  F  F31  1  0.587  0.264  0.500  1.0
  F  F32  1  0.838  0.242  0.000  1.0
  F  F33  1  0.790  0.925  0.000  1.0
  F  F34  1  0.888  0.546  0.000  1.0
  F  F35  1  0.923  0.394  0.500  1.0
  F  F36  1  0.940  0.721  0.500  1.0
[/CIF]
.
The structure described by MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(2), one F(2), one F(9), and two equivalent F(12) atoms. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 45-65°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the twelfth Fe site, Fe(12) is bonded in a 6-coordinate geometry to one O(7), two equivalent O(11), one F(6), and two equivalent F(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded to one Mg(1), one Fe(9), and two equivalent Fe(12) atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(10) atoms. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe12(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.658
_cell_length_b   14.679
_cell_length_c   3.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.645
_symmetry_Int_Tables_number   1
_cell_volume   438.292
_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  0.905  0.817  0.000  1.0
  Fe  Fe1  1  0.955  0.022  0.000  1.0
  Fe  Fe2  1  0.029  0.327  0.000  1.0
  Fe  Fe3  1  0.049  0.644  0.000  1.0
  Fe  Fe4  1  0.213  0.162  0.500  1.0
  Fe  Fe5  1  0.278  0.478  0.500  1.0
  Fe  Fe6  1  0.201  0.884  0.500  1.0
  Fe  Fe7  1  0.500  0.338  0.000  1.0
  Fe  Fe8  1  0.479  0.011  0.000  1.0
  Fe  Fe9  1  0.578  0.645  0.000  1.0
  Fe  Fe10  1  0.732  0.159  0.500  1.0
  Fe  Fe11  1  0.756  0.479  0.500  1.0
  Fe  Fe12  1  0.635  0.835  0.500  1.0
  O  O13  1  0.097  0.265  0.500  1.0
  O  O14  1  0.011  0.909  0.500  1.0
  O  O15  1  0.136  0.095  0.000  1.0
  O  O16  1  0.170  0.434  0.000  1.0
  O  O17  1  0.291  0.931  0.000  1.0
  O  O18  1  0.418  0.392  0.500  1.0
  O  O19  1  0.535  0.945  0.500  1.0
  O  O20  1  0.650  0.584  0.500  1.0
  O  O21  1  0.633  0.110  0.000  1.0
  O  O22  1  0.676  0.417  0.000  1.0
  O  O23  1  0.700  0.760  0.000  1.0
  O  O24  1  0.885  0.081  0.500  1.0
  F  F25  1  0.162  0.597  0.500  1.0
  F  F26  1  0.148  0.777  0.000  1.0
  F  F27  1  0.337  0.232  0.000  1.0
  F  F28  1  0.388  0.555  0.000  1.0
  F  F29  1  0.382  0.086  0.500  1.0
  F  F30  1  0.474  0.709  0.500  1.0
  F  F31  1  0.587  0.264  0.500  1.0
  F  F32  1  0.838  0.242  0.000  1.0
  F  F33  1  0.790  0.925  0.000  1.0
  F  F34  1  0.888  0.546  0.000  1.0
  F  F35  1  0.923  0.394  0.500  1.0
  F  F36  1  0.940  0.721  0.500  1.0
[/CIF]
.