The material structure described by MgFe3(OF)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with three equivalent Fe(2)O3F3 octahedra and  a faceface with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgFe3(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.436
_cell_length_b   5.924
_cell_length_c   5.457
_cell_angle_alpha   117.404
_cell_angle_beta   59.601
_cell_angle_gamma   117.041
_symmetry_Int_Tables_number   1
_cell_volume   128.816
_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  0.511  0.531  0.509  1.0
  Fe  Fe1  1  0.126  0.367  0.122  1.0
  Fe  Fe2  1  0.332  0.993  0.328  1.0
  Fe  Fe3  1  0.735  0.215  0.740  1.0
  O  O4  1  0.122  0.235  0.414  1.0
  O  O5  1  0.405  0.233  0.702  1.0
  O  O6  1  0.701  0.234  0.123  1.0
  F  F7  1  0.301  0.729  0.927  1.0
  F  F8  1  0.494  0.720  0.295  1.0
  F  F9  1  0.934  0.714  0.487  1.0
[/CIF]
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The material structure described by MgFe3(OF)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with three equivalent Fe(2)O3F3 octahedra and  a faceface with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OMgFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgFe3(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.436
_cell_length_b   5.924
_cell_length_c   5.457
_cell_angle_alpha   117.404
_cell_angle_beta   59.601
_cell_angle_gamma   117.041
_symmetry_Int_Tables_number   1
_cell_volume   128.816
_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  0.511  0.531  0.509  1.0
  Fe  Fe1  1  0.126  0.367  0.122  1.0
  Fe  Fe2  1  0.332  0.993  0.328  1.0
  Fe  Fe3  1  0.735  0.215  0.740  1.0
  O  O4  1  0.122  0.235  0.414  1.0
  O  O5  1  0.405  0.233  0.702  1.0
  O  O6  1  0.701  0.234  0.123  1.0
  F  F7  1  0.301  0.729  0.927  1.0
  F  F8  1  0.494  0.720  0.295  1.0
  F  F9  1  0.934  0.714  0.487  1.0
[/CIF]
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