The crystal structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), one F(1), and one F(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F tetrahedra and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share  a cornercorner with one Fe(3)O3F tetrahedra and edges with two equivalent Fe(2)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), and one F(3) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and corners with two equivalent Fe(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), one F(4), and two equivalent F(2) atoms. There are four 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(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(3) atom to form corner-sharing OMg2Fe2 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   9.827
_cell_length_c   3.182
_cell_angle_alpha   98.199
_cell_angle_beta   90.379
_cell_angle_gamma   98.347
_symmetry_Int_Tables_number   1
_cell_volume   160.841
_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  0.465  0.474  0.313  1.0
  Fe  Fe1  1  0.070  0.985  0.091  1.0
  Fe  Fe2  1  0.968  0.527  0.863  1.0
  Fe  Fe3  1  0.569  0.193  0.691  1.0
  Fe  Fe4  1  0.445  0.769  0.496  1.0
  O  O5  1  0.202  0.884  0.548  1.0
  O  O6  1  0.390  0.142  0.167  1.0
  O  O7  1  0.335  0.634  0.936  1.0
  O  O8  1  0.622  0.390  0.782  1.0
  F  F9  1  0.102  0.407  0.313  1.0
  F  F10  1  0.679  0.863  0.034  1.0
  F  F11  1  0.879  0.107  0.647  1.0
  F  F12  1  0.774  0.626  0.410  1.0
[/CIF]
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The crystal structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), one F(1), and one F(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F tetrahedra and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share  a cornercorner with one Fe(3)O3F tetrahedra and edges with two equivalent Fe(2)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), and one F(3) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and corners with two equivalent Fe(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), one F(4), and two equivalent F(2) atoms. There are four 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(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(3) atom to form corner-sharing OMg2Fe2 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   9.827
_cell_length_c   3.182
_cell_angle_alpha   98.199
_cell_angle_beta   90.379
_cell_angle_gamma   98.347
_symmetry_Int_Tables_number   1
_cell_volume   160.841
_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  0.465  0.474  0.313  1.0
  Fe  Fe1  1  0.070  0.985  0.091  1.0
  Fe  Fe2  1  0.968  0.527  0.863  1.0
  Fe  Fe3  1  0.569  0.193  0.691  1.0
  Fe  Fe4  1  0.445  0.769  0.496  1.0
  O  O5  1  0.202  0.884  0.548  1.0
  O  O6  1  0.390  0.142  0.167  1.0
  O  O7  1  0.335  0.634  0.936  1.0
  O  O8  1  0.622  0.390  0.782  1.0
  F  F9  1  0.102  0.407  0.313  1.0
  F  F10  1  0.679  0.863  0.034  1.0
  F  F11  1  0.879  0.107  0.647  1.0
  F  F12  1  0.774  0.626  0.410  1.0
[/CIF]
.