The compound described by MgFe2(OF)2 is Corundum-derived structured and crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Mg(1)O2F4 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, edges with four equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OMg2Fe4 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent 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 rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.070
_cell_length_b   6.354
_cell_length_c   3.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   82.145
_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  0.250  0.608  0.750  1.0
  Fe  Fe1  1  0.250  0.117  0.750  1.0
  Fe  Fe2  1  0.750  0.891  0.250  1.0
  O  O3  1  0.250  0.832  0.250  1.0
  O  O4  1  0.750  0.092  0.750  1.0
  F  F5  1  0.250  0.389  0.250  1.0
  F  F6  1  0.750  0.627  0.750  1.0
[/CIF]
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The compound described by MgFe2(OF)2 is Corundum-derived structured and crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Mg(1)O2F4 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, edges with four equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OMg2Fe4 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent 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 rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_MgFe2(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.070
_cell_length_b   6.354
_cell_length_c   3.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   82.145
_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  0.250  0.608  0.750  1.0
  Fe  Fe1  1  0.250  0.117  0.750  1.0
  Fe  Fe2  1  0.750  0.891  0.250  1.0
  O  O3  1  0.250  0.832  0.250  1.0
  O  O4  1  0.750  0.092  0.750  1.0
  F  F5  1  0.250  0.389  0.250  1.0
  F  F6  1  0.750  0.627  0.750  1.0
[/CIF]
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