The compound described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(3), and one F(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.928
_cell_length_b   5.468
_cell_length_c   5.463
_cell_angle_alpha   105.819
_cell_angle_beta   68.961
_cell_angle_gamma   71.950
_symmetry_Int_Tables_number   1
_cell_volume   141.677
_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  0.751  0.619  0.869  1.0
  Fe  Fe1  1  0.171  0.011  0.111  1.0
  Fe  Fe2  1  0.796  0.716  0.343  1.0
  Fe  Fe3  1  0.331  0.280  0.681  1.0
  Fe  Fe4  1  0.708  0.137  0.010  1.0
  O  O5  1  0.513  0.954  0.796  1.0
  O  O6  1  0.990  0.308  0.967  1.0
  O  O7  1  0.028  0.768  0.950  1.0
  O  O8  1  0.474  0.975  0.293  1.0
  F  F9  1  0.478  0.479  0.949  1.0
  F  F10  1  0.025  0.426  0.457  1.0
  F  F11  1  0.544  0.435  0.444  1.0
  F  F12  1  0.959  0.987  0.479  1.0
[/CIF]
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The compound described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(3), and one F(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe4 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.928
_cell_length_b   5.468
_cell_length_c   5.463
_cell_angle_alpha   105.819
_cell_angle_beta   68.961
_cell_angle_gamma   71.950
_symmetry_Int_Tables_number   1
_cell_volume   141.677
_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  0.751  0.619  0.869  1.0
  Fe  Fe1  1  0.171  0.011  0.111  1.0
  Fe  Fe2  1  0.796  0.716  0.343  1.0
  Fe  Fe3  1  0.331  0.280  0.681  1.0
  Fe  Fe4  1  0.708  0.137  0.010  1.0
  O  O5  1  0.513  0.954  0.796  1.0
  O  O6  1  0.990  0.308  0.967  1.0
  O  O7  1  0.028  0.768  0.950  1.0
  O  O8  1  0.474  0.975  0.293  1.0
  F  F9  1  0.478  0.479  0.949  1.0
  F  F10  1  0.025  0.426  0.457  1.0
  F  F11  1  0.544  0.435  0.444  1.0
  F  F12  1  0.959  0.987  0.479  1.0
[/CIF]
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