The material structure described by FeSeO3F crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form edge-sharing FeO4F2 octahedra. Se(1) is bonded in a distorted trigonal non-coplanar 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 in a bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(1) atom. F(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.051
_cell_length_c   12.518
_cell_angle_alpha   74.178
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.919
_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  0.754  0.386  0.571  1.0
  Fe  Fe1  1  0.746  0.386  0.071  1.0
  Fe  Fe2  1  0.246  0.614  0.429  1.0
  Fe  Fe3  1  0.254  0.614  0.929  1.0
  Se  Se4  1  0.858  0.181  0.834  1.0
  Se  Se5  1  0.642  0.181  0.334  1.0
  Se  Se6  1  0.142  0.819  0.166  1.0
  Se  Se7  1  0.358  0.819  0.666  1.0
  O  O8  1  0.127  0.980  0.846  1.0
  O  O9  1  0.373  0.980  0.346  1.0
  O  O10  1  0.873  0.020  0.154  1.0
  O  O11  1  0.627  0.020  0.654  1.0
  O  O12  1  0.939  0.386  0.925  1.0
  O  O13  1  0.561  0.386  0.425  1.0
  O  O14  1  0.061  0.614  0.075  1.0
  O  O15  1  0.439  0.614  0.575  1.0
  O  O16  1  0.923  0.415  0.709  1.0
  O  O17  1  0.577  0.415  0.209  1.0
  O  O18  1  0.077  0.585  0.291  1.0
  O  O19  1  0.423  0.585  0.791  1.0
  F  F20  1  0.065  0.259  0.510  1.0
  F  F21  1  0.435  0.259  0.010  1.0
  F  F22  1  0.935  0.741  0.490  1.0
  F  F23  1  0.565  0.741  0.990  1.0
[/CIF]
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The material structure described by FeSeO3F crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form edge-sharing FeO4F2 octahedra. Se(1) is bonded in a distorted trigonal non-coplanar 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 in a bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(1) atom. F(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.051
_cell_length_c   12.518
_cell_angle_alpha   74.178
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.919
_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  0.754  0.386  0.571  1.0
  Fe  Fe1  1  0.746  0.386  0.071  1.0
  Fe  Fe2  1  0.246  0.614  0.429  1.0
  Fe  Fe3  1  0.254  0.614  0.929  1.0
  Se  Se4  1  0.858  0.181  0.834  1.0
  Se  Se5  1  0.642  0.181  0.334  1.0
  Se  Se6  1  0.142  0.819  0.166  1.0
  Se  Se7  1  0.358  0.819  0.666  1.0
  O  O8  1  0.127  0.980  0.846  1.0
  O  O9  1  0.373  0.980  0.346  1.0
  O  O10  1  0.873  0.020  0.154  1.0
  O  O11  1  0.627  0.020  0.654  1.0
  O  O12  1  0.939  0.386  0.925  1.0
  O  O13  1  0.561  0.386  0.425  1.0
  O  O14  1  0.061  0.614  0.075  1.0
  O  O15  1  0.439  0.614  0.575  1.0
  O  O16  1  0.923  0.415  0.709  1.0
  O  O17  1  0.577  0.415  0.209  1.0
  O  O18  1  0.077  0.585  0.291  1.0
  O  O19  1  0.423  0.585  0.791  1.0
  F  F20  1  0.065  0.259  0.510  1.0
  F  F21  1  0.435  0.259  0.010  1.0
  F  F22  1  0.935  0.741  0.490  1.0
  F  F23  1  0.565  0.741  0.990  1.0
[/CIF]
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