The crystal structure described by FeOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to 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 T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.064
_cell_length_b   6.591
_cell_length_c   6.606
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.402
_cell_formula_units_Z   4
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  0.000  0.985  0.725  1.0
  Fe  Fe1  1  0.000  0.485  0.275  1.0
  Fe  Fe2  1  0.500  0.523  0.742  1.0
  Fe  Fe3  1  0.500  0.023  0.258  1.0
  O  O4  1  0.500  0.499  0.450  1.0
  O  O5  1  0.000  0.694  0.763  1.0
  O  O6  1  0.000  0.194  0.237  1.0
  O  O7  1  0.500  0.999  0.550  1.0
  F  F8  1  0.500  0.999  0.943  1.0
  F  F9  1  0.000  0.300  0.763  1.0
  F  F10  1  0.000  0.800  0.237  1.0
  F  F11  1  0.500  0.499  0.057  1.0
[/CIF]
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The crystal structure described by FeOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to 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 T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.064
_cell_length_b   6.591
_cell_length_c   6.606
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.402
_cell_formula_units_Z   4
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  0.000  0.985  0.725  1.0
  Fe  Fe1  1  0.000  0.485  0.275  1.0
  Fe  Fe2  1  0.500  0.523  0.742  1.0
  Fe  Fe3  1  0.500  0.023  0.258  1.0
  O  O4  1  0.500  0.499  0.450  1.0
  O  O5  1  0.000  0.694  0.763  1.0
  O  O6  1  0.000  0.194  0.237  1.0
  O  O7  1  0.500  0.999  0.550  1.0
  F  F8  1  0.500  0.999  0.943  1.0
  F  F9  1  0.000  0.300  0.763  1.0
  F  F10  1  0.000  0.800  0.237  1.0
  F  F11  1  0.500  0.499  0.057  1.0
[/CIF]
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