The material described by MgFe3OF7 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one F(1) and three equivalent F(2) atoms to form MgF4 tetrahedra that share corners with nine equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. Fe(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with three equivalent Mg(1)F4 tetrahedra and edges with four equivalent Fe(1)OF5 octahedra. O(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal pyramidal geometry to one Mg(1) and three equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in an L-shaped geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   5.939
_cell_angle_alpha   115.604
_cell_angle_beta   115.604
_cell_angle_gamma   64.396
_symmetry_Int_Tables_number   1
_cell_volume   162.398
_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  0.988  0.988  0.012  1.0
  Fe  Fe1  1  0.394  0.394  0.150  1.0
  Fe  Fe2  1  0.394  0.850  0.606  1.0
  Fe  Fe3  1  0.850  0.394  0.606  1.0
  O  O4  1  0.619  0.619  0.381  1.0
  F  F5  1  0.129  0.129  0.871  1.0
  F  F6  1  0.119  0.119  0.391  1.0
  F  F7  1  0.119  0.609  0.881  1.0
  F  F8  1  0.154  0.624  0.376  1.0
  F  F9  1  0.609  0.119  0.881  1.0
  F  F10  1  0.624  0.154  0.376  1.0
  F  F11  1  0.624  0.624  0.846  1.0
[/CIF]
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The material described by MgFe3OF7 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one F(1) and three equivalent F(2) atoms to form MgF4 tetrahedra that share corners with nine equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. Fe(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with three equivalent Mg(1)F4 tetrahedra and edges with four equivalent Fe(1)OF5 octahedra. O(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal pyramidal geometry to one Mg(1) and three equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in an L-shaped geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   5.939
_cell_angle_alpha   115.604
_cell_angle_beta   115.604
_cell_angle_gamma   64.396
_symmetry_Int_Tables_number   1
_cell_volume   162.398
_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  0.988  0.988  0.012  1.0
  Fe  Fe1  1  0.394  0.394  0.150  1.0
  Fe  Fe2  1  0.394  0.850  0.606  1.0
  Fe  Fe3  1  0.850  0.394  0.606  1.0
  O  O4  1  0.619  0.619  0.381  1.0
  F  F5  1  0.129  0.129  0.871  1.0
  F  F6  1  0.119  0.119  0.391  1.0
  F  F7  1  0.119  0.609  0.881  1.0
  F  F8  1  0.154  0.624  0.376  1.0
  F  F9  1  0.609  0.119  0.881  1.0
  F  F10  1  0.624  0.154  0.376  1.0
  F  F11  1  0.624  0.624  0.846  1.0
[/CIF]
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