The material described by FeOF crystallizes in the orthorhombic Fddd space group. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing FeO4F2 pentagonal pyramids. O(1) is bonded to four equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OFe4 tetrahedra. F(1) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   5.960
_cell_length_c   5.194
_cell_angle_alpha   67.135
_cell_angle_beta   62.338
_cell_angle_gamma   50.527
_symmetry_Int_Tables_number   1
_cell_volume   129.996
_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  0.202  0.798  0.202  1.0
  Fe  Fe1  1  0.452  0.048  0.452  1.0
  Fe  Fe2  1  0.798  0.202  0.798  1.0
  Fe  Fe3  1  0.048  0.452  0.048  1.0
  O  O4  1  0.864  0.864  0.136  1.0
  O  O5  1  0.136  0.136  0.864  1.0
  O  O6  1  0.114  0.114  0.386  1.0
  O  O7  1  0.386  0.386  0.114  1.0
  F  F8  1  0.125  0.625  0.625  1.0
  F  F9  1  0.625  0.625  0.625  1.0
  F  F10  1  0.625  0.125  0.625  1.0
  F  F11  1  0.625  0.625  0.125  1.0
[/CIF]
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The material described by FeOF crystallizes in the orthorhombic Fddd space group. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing FeO4F2 pentagonal pyramids. O(1) is bonded to four equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OFe4 tetrahedra. F(1) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   5.960
_cell_length_c   5.194
_cell_angle_alpha   67.135
_cell_angle_beta   62.338
_cell_angle_gamma   50.527
_symmetry_Int_Tables_number   1
_cell_volume   129.996
_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  0.202  0.798  0.202  1.0
  Fe  Fe1  1  0.452  0.048  0.452  1.0
  Fe  Fe2  1  0.798  0.202  0.798  1.0
  Fe  Fe3  1  0.048  0.452  0.048  1.0
  O  O4  1  0.864  0.864  0.136  1.0
  O  O5  1  0.136  0.136  0.864  1.0
  O  O6  1  0.114  0.114  0.386  1.0
  O  O7  1  0.386  0.386  0.114  1.0
  F  F8  1  0.125  0.625  0.625  1.0
  F  F9  1  0.625  0.625  0.625  1.0
  F  F10  1  0.625  0.125  0.625  1.0
  F  F11  1  0.625  0.625  0.125  1.0
[/CIF]
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