The material structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(6), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(6)O5F octahedra, corners with four equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the second Fe site, Fe(2) is bonded to one O(9), two equivalent O(12), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(6)O5F octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Fe site, Fe(3) is bonded to one O(10), one O(7), two equivalent O(1), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(7)O5F octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(5), one O(8), two equivalent O(2), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(7)O5F octahedra, corners with four equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), two equivalent O(10), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the sixth Fe site, Fe(6) is bonded to one O(4), two equivalent O(6), two equivalent O(9), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the seventh Fe site, Fe(7) is bonded to one O(2), two equivalent O(7), two equivalent O(8), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(7)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the eighth Fe site, Fe(8) is bonded to one O(3), two equivalent O(11), two equivalent O(5), and one F(4) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(6) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(7) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(7) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(8) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(2) atoms. There are four 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(5) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(8) and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   4.732
_cell_length_c   18.809
_cell_angle_alpha   88.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.473
_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  0.000  0.009  0.744  1.0
  Fe  Fe1  1  0.000  0.043  0.998  1.0
  Fe  Fe2  1  0.000  0.933  0.245  1.0
  Fe  Fe3  1  0.000  0.977  0.496  1.0
  Fe  Fe4  1  0.500  0.456  0.131  1.0
  Fe  Fe5  1  0.500  0.561  0.880  1.0
  Fe  Fe6  1  0.500  0.498  0.379  1.0
  Fe  Fe7  1  0.500  0.525  0.629  1.0
  O  O8  1  0.500  0.756  0.198  1.0
  O  O9  1  0.500  0.794  0.450  1.0
  O  O10  1  0.500  0.820  0.702  1.0
  O  O11  1  0.500  0.863  0.953  1.0
  O  O12  1  0.000  0.696  0.576  1.0
  O  O13  1  0.000  0.724  0.828  1.0
  O  O14  1  0.000  0.661  0.325  1.0
  O  O15  1  0.000  0.292  0.423  1.0
  O  O16  1  0.000  0.366  0.925  1.0
  O  O17  1  0.000  0.266  0.174  1.0
  O  O18  1  0.000  0.318  0.674  1.0
  O  O19  1  0.500  0.195  0.051  1.0
  F  F20  1  0.000  0.682  0.076  1.0
  F  F21  1  0.500  0.220  0.799  1.0
  F  F22  1  0.500  0.149  0.296  1.0
  F  F23  1  0.500  0.193  0.548  1.0
[/CIF]
.
The material structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(6), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(6)O5F octahedra, corners with four equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the second Fe site, Fe(2) is bonded to one O(9), two equivalent O(12), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(6)O5F octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Fe site, Fe(3) is bonded to one O(10), one O(7), two equivalent O(1), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(7)O5F octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(5), one O(8), two equivalent O(2), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(7)O5F octahedra, corners with four equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), two equivalent O(10), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the sixth Fe site, Fe(6) is bonded to one O(4), two equivalent O(6), two equivalent O(9), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the seventh Fe site, Fe(7) is bonded to one O(2), two equivalent O(7), two equivalent O(8), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(7)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the eighth Fe site, Fe(8) is bonded to one O(3), two equivalent O(11), two equivalent O(5), and one F(4) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(6) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(7) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(7) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(8) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(2) atoms. There are four 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(5) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(8) and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   4.732
_cell_length_c   18.809
_cell_angle_alpha   88.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.473
_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  0.000  0.009  0.744  1.0
  Fe  Fe1  1  0.000  0.043  0.998  1.0
  Fe  Fe2  1  0.000  0.933  0.245  1.0
  Fe  Fe3  1  0.000  0.977  0.496  1.0
  Fe  Fe4  1  0.500  0.456  0.131  1.0
  Fe  Fe5  1  0.500  0.561  0.880  1.0
  Fe  Fe6  1  0.500  0.498  0.379  1.0
  Fe  Fe7  1  0.500  0.525  0.629  1.0
  O  O8  1  0.500  0.756  0.198  1.0
  O  O9  1  0.500  0.794  0.450  1.0
  O  O10  1  0.500  0.820  0.702  1.0
  O  O11  1  0.500  0.863  0.953  1.0
  O  O12  1  0.000  0.696  0.576  1.0
  O  O13  1  0.000  0.724  0.828  1.0
  O  O14  1  0.000  0.661  0.325  1.0
  O  O15  1  0.000  0.292  0.423  1.0
  O  O16  1  0.000  0.366  0.925  1.0
  O  O17  1  0.000  0.266  0.174  1.0
  O  O18  1  0.000  0.318  0.674  1.0
  O  O19  1  0.500  0.195  0.051  1.0
  F  F20  1  0.000  0.682  0.076  1.0
  F  F21  1  0.500  0.220  0.799  1.0
  F  F22  1  0.500  0.149  0.296  1.0
  F  F23  1  0.500  0.193  0.548  1.0
[/CIF]
.