The material structure described by MgFe6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(6), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share  a cornercorner with one Fe(3)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra,  a cornercorner with one Fe(5)O4F square pyramid,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  an edgeedge with one Fe(5)O4F square pyramid, and  a faceface with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(6), one O(7), and one F(5) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra, corners with three equivalent Fe(6)O3F3 octahedra, and  an edgeedge with one Fe(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-68°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one F(2), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(5)O4F square pyramids,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  an edgeedge with one Fe(6)O3F3 octahedra, and  a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one F(5) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(4) atom to form FeO4F square pyramids that share  a cornercorner with one Mg(1)O2F4 octahedra,  a cornercorner with one Fe(6)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra, and  an edgeedge with one Fe(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-79°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one O(7), one F(1), one F(4), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra,  a cornercorner with one Fe(5)O4F square pyramid, corners with three equivalent Fe(1)O4F trigonal bipyramids, and  an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), 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(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) 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 fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.335
_cell_length_b   6.019
_cell_length_c   5.803
_cell_angle_alpha   66.982
_cell_angle_beta   65.457
_cell_angle_gamma   63.813
_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  0.495  0.506  0.023  1.0
  Fe  Fe1  1  0.874  0.680  0.699  1.0
  Fe  Fe2  1  0.719  0.332  0.379  1.0
  Fe  Fe3  1  0.306  0.659  0.643  1.0
  Fe  Fe4  1  0.136  0.278  0.301  1.0
  Fe  Fe5  1  0.529  1.000  0.007  1.0
  Fe  Fe6  1  0.002  0.025  0.962  1.0
  O  O7  1  0.681  0.015  0.648  1.0
  O  O8  1  0.339  0.360  0.972  1.0
  O  O9  1  0.988  0.203  0.187  1.0
  O  O10  1  0.039  0.782  0.768  1.0
  O  O11  1  0.338  0.950  0.348  1.0
  O  O12  1  0.673  0.628  0.045  1.0
  O  O13  1  0.001  0.319  0.662  1.0
  F  F14  1  0.291  0.851  0.902  1.0
  F  F15  1  0.590  0.569  0.627  1.0
  F  F16  1  0.383  0.442  0.411  1.0
  F  F17  1  0.695  0.133  0.070  1.0
  F  F18  1  0.986  0.709  0.288  1.0
[/CIF]
.
The material structure described by MgFe6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(6), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share  a cornercorner with one Fe(3)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra,  a cornercorner with one Fe(5)O4F square pyramid,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  an edgeedge with one Fe(5)O4F square pyramid, and  a faceface with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(6), one O(7), and one F(5) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra, corners with three equivalent Fe(6)O3F3 octahedra, and  an edgeedge with one Fe(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-68°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one F(2), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(5)O4F square pyramids,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  an edgeedge with one Fe(6)O3F3 octahedra, and  a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one F(5) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(4) atom to form FeO4F square pyramids that share  a cornercorner with one Mg(1)O2F4 octahedra,  a cornercorner with one Fe(6)O3F3 octahedra, corners with two equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra, and  an edgeedge with one Fe(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-79°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one O(7), one F(1), one F(4), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra,  a cornercorner with one Fe(5)O4F square pyramid, corners with three equivalent Fe(1)O4F trigonal bipyramids, and  an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), 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(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) 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 fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.335
_cell_length_b   6.019
_cell_length_c   5.803
_cell_angle_alpha   66.982
_cell_angle_beta   65.457
_cell_angle_gamma   63.813
_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  0.495  0.506  0.023  1.0
  Fe  Fe1  1  0.874  0.680  0.699  1.0
  Fe  Fe2  1  0.719  0.332  0.379  1.0
  Fe  Fe3  1  0.306  0.659  0.643  1.0
  Fe  Fe4  1  0.136  0.278  0.301  1.0
  Fe  Fe5  1  0.529  1.000  0.007  1.0
  Fe  Fe6  1  0.002  0.025  0.962  1.0
  O  O7  1  0.681  0.015  0.648  1.0
  O  O8  1  0.339  0.360  0.972  1.0
  O  O9  1  0.988  0.203  0.187  1.0
  O  O10  1  0.039  0.782  0.768  1.0
  O  O11  1  0.338  0.950  0.348  1.0
  O  O12  1  0.673  0.628  0.045  1.0
  O  O13  1  0.001  0.319  0.662  1.0
  F  F14  1  0.291  0.851  0.902  1.0
  F  F15  1  0.590  0.569  0.627  1.0
  F  F16  1  0.383  0.442  0.411  1.0
  F  F17  1  0.695  0.133  0.070  1.0
  F  F18  1  0.986  0.709  0.288  1.0
[/CIF]
.