The structure described by FeOF is Hydrophilite-derived structured and crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted face and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted edge, face, and corner-sharing FeO3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   5.591
_cell_length_c   5.591
_cell_angle_alpha   55.678
_cell_angle_beta   55.678
_cell_angle_gamma   55.678
_symmetry_Int_Tables_number   1
_cell_volume   111.197
_cell_formula_units_Z   3
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
  Fe  Fe0  1  0.861  0.861  0.861  1.0
  Fe  Fe1  1  0.642  0.642  0.642  1.0
  Fe  Fe2  1  0.327  0.327  0.327  1.0
  O  O3  1  0.590  0.936  0.248  1.0
  O  O4  1  0.248  0.590  0.936  1.0
  O  O5  1  0.936  0.248  0.590  1.0
  F  F6  1  0.061  0.693  0.494  1.0
  F  F7  1  0.693  0.494  0.061  1.0
  F  F8  1  0.494  0.061  0.693  1.0
[/CIF]
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The structure described by FeOF is Hydrophilite-derived structured and crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted face and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted edge, face, and corner-sharing FeO3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   5.591
_cell_length_c   5.591
_cell_angle_alpha   55.678
_cell_angle_beta   55.678
_cell_angle_gamma   55.678
_symmetry_Int_Tables_number   1
_cell_volume   111.197
_cell_formula_units_Z   3
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
  Fe  Fe0  1  0.861  0.861  0.861  1.0
  Fe  Fe1  1  0.642  0.642  0.642  1.0
  Fe  Fe2  1  0.327  0.327  0.327  1.0
  O  O3  1  0.590  0.936  0.248  1.0
  O  O4  1  0.248  0.590  0.936  1.0
  O  O5  1  0.936  0.248  0.590  1.0
  F  F6  1  0.061  0.693  0.494  1.0
  F  F7  1  0.693  0.494  0.061  1.0
  F  F8  1  0.494  0.061  0.693  1.0
[/CIF]
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