The compound described by Fe2OF3 is Rutile-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) 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 trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.940
_cell_length_b   6.052
_cell_length_c   10.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.715
_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  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.488  0.250  0.740  1.0
  Fe  Fe3  1  0.012  0.250  0.240  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.988  0.750  0.760  1.0
  Fe  Fe7  1  0.512  0.750  0.260  1.0
  O  O8  1  0.331  0.250  0.924  1.0
  O  O9  1  0.169  0.250  0.424  1.0
  O  O10  1  0.831  0.750  0.576  1.0
  O  O11  1  0.669  0.750  0.076  1.0
  F  F12  1  0.239  0.750  0.415  1.0
  F  F13  1  0.233  0.007  0.663  1.0
  F  F14  1  0.233  0.493  0.663  1.0
  F  F15  1  0.267  0.493  0.163  1.0
  F  F16  1  0.267  0.007  0.163  1.0
  F  F17  1  0.261  0.750  0.915  1.0
  F  F18  1  0.739  0.250  0.085  1.0
  F  F19  1  0.733  0.507  0.837  1.0
  F  F20  1  0.733  0.993  0.837  1.0
  F  F21  1  0.767  0.993  0.337  1.0
  F  F22  1  0.767  0.507  0.337  1.0
  F  F23  1  0.761  0.250  0.585  1.0
[/CIF]
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The compound described by Fe2OF3 is Rutile-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) 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 trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.940
_cell_length_b   6.052
_cell_length_c   10.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.715
_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  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.488  0.250  0.740  1.0
  Fe  Fe3  1  0.012  0.250  0.240  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.988  0.750  0.760  1.0
  Fe  Fe7  1  0.512  0.750  0.260  1.0
  O  O8  1  0.331  0.250  0.924  1.0
  O  O9  1  0.169  0.250  0.424  1.0
  O  O10  1  0.831  0.750  0.576  1.0
  O  O11  1  0.669  0.750  0.076  1.0
  F  F12  1  0.239  0.750  0.415  1.0
  F  F13  1  0.233  0.007  0.663  1.0
  F  F14  1  0.233  0.493  0.663  1.0
  F  F15  1  0.267  0.493  0.163  1.0
  F  F16  1  0.267  0.007  0.163  1.0
  F  F17  1  0.261  0.750  0.915  1.0
  F  F18  1  0.739  0.250  0.085  1.0
  F  F19  1  0.733  0.507  0.837  1.0
  F  F20  1  0.733  0.993  0.837  1.0
  F  F21  1  0.767  0.993  0.337  1.0
  F  F22  1  0.767  0.507  0.337  1.0
  F  F23  1  0.761  0.250  0.585  1.0
[/CIF]
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