The material described by FeOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.792
_cell_length_b   4.792
_cell_length_c   3.074
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.486
_symmetry_Int_Tables_number   1
_cell_volume   70.149
_cell_formula_units_Z   2
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  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.300  0.300  0.000  1.0
  O  O3  1  0.700  0.700  0.000  1.0
  F  F4  1  0.192  0.808  0.500  1.0
  F  F5  1  0.808  0.192  0.500  1.0
[/CIF]
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The material described by FeOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.792
_cell_length_b   4.792
_cell_length_c   3.074
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.486
_symmetry_Int_Tables_number   1
_cell_volume   70.149
_cell_formula_units_Z   2
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  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.300  0.300  0.000  1.0
  O  O3  1  0.700  0.700  0.000  1.0
  F  F4  1  0.192  0.808  0.500  1.0
  F  F5  1  0.808  0.192  0.500  1.0
[/CIF]
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