The material structure described by FeOF crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. O(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.684
_cell_length_b   5.733
_cell_length_c   5.088
_cell_angle_alpha   91.176
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   136.600
_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  0.026  0.166  0.219  1.0
  Fe  Fe1  1  0.974  0.834  0.781  1.0
  Fe  Fe2  1  0.474  0.666  0.219  1.0
  Fe  Fe3  1  0.526  0.334  0.781  1.0
  O  O4  1  0.225  0.889  0.081  1.0
  O  O5  1  0.275  0.389  0.081  1.0
  O  O6  1  0.725  0.611  0.919  1.0
  O  O7  1  0.775  0.111  0.919  1.0
  F  F8  1  0.765  0.873  0.425  1.0
  F  F9  1  0.735  0.373  0.425  1.0
  F  F10  1  0.265  0.627  0.575  1.0
  F  F11  1  0.235  0.127  0.575  1.0
[/CIF]
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The material structure described by FeOF crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. O(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.684
_cell_length_b   5.733
_cell_length_c   5.088
_cell_angle_alpha   91.176
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   136.600
_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  0.026  0.166  0.219  1.0
  Fe  Fe1  1  0.974  0.834  0.781  1.0
  Fe  Fe2  1  0.474  0.666  0.219  1.0
  Fe  Fe3  1  0.526  0.334  0.781  1.0
  O  O4  1  0.225  0.889  0.081  1.0
  O  O5  1  0.275  0.389  0.081  1.0
  O  O6  1  0.725  0.611  0.919  1.0
  O  O7  1  0.775  0.111  0.919  1.0
  F  F8  1  0.765  0.873  0.425  1.0
  F  F9  1  0.735  0.373  0.425  1.0
  F  F10  1  0.265  0.627  0.575  1.0
  F  F11  1  0.235  0.127  0.575  1.0
[/CIF]
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