The material described by MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(5), one O(9), and one F(2) atom to form distorted MgO3F tetrahedra that share  a cornercorner with one Fe(4)O5F octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O5F octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 5-64°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O3F tetrahedra,  an edgeedge with one Fe(4)O5F octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Mg(1)O3F tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Mg(1)O3F tetrahedra, corners with three equivalent Fe(8)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(6)O4F trigonal bipyramids, corners with three equivalent Fe(8)O4F trigonal bipyramids,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form FeO5F octahedra that share  a cornercorner with one Mg(1)O3F tetrahedra, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(5), one O(6), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(7), one O(8), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(8)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(5), one O(8), and one O(9) atom. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(13), one O(6), one O(7), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   5.153
_cell_length_c   11.660
_cell_angle_alpha   90.622
_cell_angle_beta   89.286
_cell_angle_gamma   103.369
_symmetry_Int_Tables_number   1
_cell_volume   299.974
_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  0.685  0.305  0.008  1.0
  Fe  Fe1  1  0.030  0.965  0.009  1.0
  Fe  Fe2  1  0.997  0.002  0.253  1.0
  Fe  Fe3  1  0.012  0.037  0.497  1.0
  Fe  Fe4  1  0.000  0.989  0.742  1.0
  Fe  Fe5  1  0.413  0.595  0.141  1.0
  Fe  Fe6  1  0.575  0.404  0.632  1.0
  Fe  Fe7  1  0.408  0.587  0.864  1.0
  Fe  Fe8  1  0.581  0.403  0.364  1.0
  O  O9  1  0.176  0.820  0.138  1.0
  O  O10  1  0.153  0.864  0.611  1.0
  O  O11  1  0.171  0.822  0.875  1.0
  O  O12  1  0.148  0.871  0.377  1.0
  O  O13  1  0.301  0.320  0.999  1.0
  O  O14  1  0.308  0.299  0.247  1.0
  O  O15  1  0.343  0.304  0.497  1.0
  O  O16  1  0.301  0.304  0.752  1.0
  O  O17  1  0.677  0.690  1.000  1.0
  O  O18  1  0.698  0.693  0.254  1.0
  O  O19  1  0.687  0.690  0.748  1.0
  O  O20  1  0.850  0.138  0.122  1.0
  O  O21  1  0.833  0.177  0.373  1.0
  O  O22  1  0.826  0.180  0.619  1.0
  F  F23  1  0.710  0.670  0.499  1.0
  F  F24  1  0.825  0.162  0.877  1.0
[/CIF]
.
The material described by MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(5), one O(9), and one F(2) atom to form distorted MgO3F tetrahedra that share  a cornercorner with one Fe(4)O5F octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O5F octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 5-64°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O3F tetrahedra,  an edgeedge with one Fe(4)O5F octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Mg(1)O3F tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Mg(1)O3F tetrahedra, corners with three equivalent Fe(8)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(6)O4F trigonal bipyramids, corners with three equivalent Fe(8)O4F trigonal bipyramids,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form FeO5F octahedra that share  a cornercorner with one Mg(1)O3F tetrahedra, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(5), one O(6), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(7), one O(8), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(8)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(5), one O(8), and one O(9) atom. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(13), one O(6), one O(7), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   5.153
_cell_length_c   11.660
_cell_angle_alpha   90.622
_cell_angle_beta   89.286
_cell_angle_gamma   103.369
_symmetry_Int_Tables_number   1
_cell_volume   299.974
_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  0.685  0.305  0.008  1.0
  Fe  Fe1  1  0.030  0.965  0.009  1.0
  Fe  Fe2  1  0.997  0.002  0.253  1.0
  Fe  Fe3  1  0.012  0.037  0.497  1.0
  Fe  Fe4  1  0.000  0.989  0.742  1.0
  Fe  Fe5  1  0.413  0.595  0.141  1.0
  Fe  Fe6  1  0.575  0.404  0.632  1.0
  Fe  Fe7  1  0.408  0.587  0.864  1.0
  Fe  Fe8  1  0.581  0.403  0.364  1.0
  O  O9  1  0.176  0.820  0.138  1.0
  O  O10  1  0.153  0.864  0.611  1.0
  O  O11  1  0.171  0.822  0.875  1.0
  O  O12  1  0.148  0.871  0.377  1.0
  O  O13  1  0.301  0.320  0.999  1.0
  O  O14  1  0.308  0.299  0.247  1.0
  O  O15  1  0.343  0.304  0.497  1.0
  O  O16  1  0.301  0.304  0.752  1.0
  O  O17  1  0.677  0.690  1.000  1.0
  O  O18  1  0.698  0.693  0.254  1.0
  O  O19  1  0.687  0.690  0.748  1.0
  O  O20  1  0.850  0.138  0.122  1.0
  O  O21  1  0.833  0.177  0.373  1.0
  O  O22  1  0.826  0.180  0.619  1.0
  F  F23  1  0.710  0.670  0.499  1.0
  F  F24  1  0.825  0.162  0.877  1.0
[/CIF]
.