The material described by MgFe2(OF)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent F(2) atoms to form MgO2F2 tetrahedra that share corners with two equivalent Mg(1)O2F2 tetrahedra and corners with two equivalent Fe(1)O2F2 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form distorted FeO2F2 trigonal pyramids that share corners with two equivalent Mg(1)O2F2 tetrahedra and corners with two equivalent Fe(1)O2F2 trigonal pyramids. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to four equivalent O(1) and one F(1) atom. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.567
_cell_length_c   3.209
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.615
_symmetry_Int_Tables_number   1
_cell_volume   93.060
_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  0.684  0.316  0.000  1.0
  Fe  Fe1  1  0.049  0.951  0.000  1.0
  Fe  Fe2  1  0.441  0.559  0.500  1.0
  O  O3  1  0.315  0.288  0.000  1.0
  O  O4  1  0.712  0.685  0.000  1.0
  F  F5  1  0.208  0.792  0.500  1.0
  F  F6  1  0.799  0.201  0.500  1.0
[/CIF]
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The material described by MgFe2(OF)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent F(2) atoms to form MgO2F2 tetrahedra that share corners with two equivalent Mg(1)O2F2 tetrahedra and corners with two equivalent Fe(1)O2F2 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form distorted FeO2F2 trigonal pyramids that share corners with two equivalent Mg(1)O2F2 tetrahedra and corners with two equivalent Fe(1)O2F2 trigonal pyramids. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to four equivalent O(1) and one F(1) atom. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.567
_cell_length_c   3.209
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.615
_symmetry_Int_Tables_number   1
_cell_volume   93.060
_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  0.684  0.316  0.000  1.0
  Fe  Fe1  1  0.049  0.951  0.000  1.0
  Fe  Fe2  1  0.441  0.559  0.500  1.0
  O  O3  1  0.315  0.288  0.000  1.0
  O  O4  1  0.712  0.685  0.000  1.0
  F  F5  1  0.208  0.792  0.500  1.0
  F  F6  1  0.799  0.201  0.500  1.0
[/CIF]
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