The crystal structure described by FeOF is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(8), one F(2), one F(3), and one F(5) atom to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one F(2), one F(5), and one F(8) atom to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(6), one O(7), one F(1), and one F(6) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(6), one F(1), one F(4), one F(6), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(3), one F(1), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(4), one F(2), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the seventh Fe site, Fe(7) is bonded to one O(5), two equivalent O(7), one F(5), and two equivalent F(7) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the eighth Fe site, Fe(8) is bonded to one O(6), two equivalent O(8), one F(6), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(7) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(8) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(8) atoms. is represented by the CIF file [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   9.457
_cell_length_c   9.462
_cell_angle_alpha   90.388
_cell_angle_beta   90.220
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   560.078
_cell_formula_units_Z   16
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  0.480  0.742  0.742  1.0
  Fe  Fe1  1  0.017  0.758  0.759  1.0
  Fe  Fe2  1  0.481  0.251  0.749  1.0
  Fe  Fe3  1  0.018  0.250  0.750  1.0
  Fe  Fe4  1  0.230  0.008  0.990  1.0
  Fe  Fe5  1  0.770  0.992  0.010  1.0
  Fe  Fe6  1  0.275  0.509  0.990  1.0
  Fe  Fe7  1  0.725  0.491  0.010  1.0
  Fe  Fe8  1  0.520  0.258  0.258  1.0
  Fe  Fe9  1  0.983  0.242  0.241  1.0
  Fe  Fe10  1  0.519  0.749  0.251  1.0
  Fe  Fe11  1  0.982  0.750  0.250  1.0
  Fe  Fe12  1  0.275  0.991  0.510  1.0
  Fe  Fe13  1  0.725  0.009  0.490  1.0
  Fe  Fe14  1  0.268  0.492  0.510  1.0
  Fe  Fe15  1  0.732  0.508  0.490  1.0
  O  O16  1  0.247  0.153  0.846  1.0
  O  O17  1  0.248  0.653  0.847  1.0
  O  O18  1  0.996  0.903  0.903  1.0
  O  O19  1  0.503  0.401  0.900  1.0
  O  O20  1  0.004  0.097  0.097  1.0
  O  O21  1  0.497  0.599  0.100  1.0
  O  O22  1  0.752  0.347  0.153  1.0
  O  O23  1  0.753  0.847  0.154  1.0
  O  O24  1  0.753  0.153  0.346  1.0
  O  O25  1  0.760  0.652  0.347  1.0
  O  O26  1  0.496  0.900  0.400  1.0
  O  O27  1  0.496  0.403  0.403  1.0
  O  O28  1  0.504  0.100  0.600  1.0
  O  O29  1  0.504  0.597  0.597  1.0
  O  O30  1  0.247  0.847  0.654  1.0
  O  O31  1  0.240  0.348  0.653  1.0
  F  F32  1  0.755  0.154  0.847  1.0
  F  F33  1  0.753  0.653  0.847  1.0
  F  F34  1  0.503  0.904  0.903  1.0
  F  F35  1  0.996  0.405  0.904  1.0
  F  F36  1  0.497  0.096  0.097  1.0
  F  F37  1  0.004  0.595  0.096  1.0
  F  F38  1  0.245  0.846  0.153  1.0
  F  F39  1  0.247  0.347  0.153  1.0
  F  F40  1  0.246  0.154  0.347  1.0
  F  F41  1  0.239  0.653  0.348  1.0
  F  F42  1  0.004  0.905  0.404  1.0
  F  F43  1  0.003  0.404  0.403  1.0
  F  F44  1  0.996  0.095  0.596  1.0
  F  F45  1  0.997  0.596  0.597  1.0
  F  F46  1  0.754  0.846  0.653  1.0
  F  F47  1  0.761  0.347  0.652  1.0
[/CIF]
.
The crystal structure described by FeOF is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(8), one F(2), one F(3), and one F(5) atom to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one F(2), one F(5), and one F(8) atom to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(6), one O(7), one F(1), and one F(6) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(6), one F(1), one F(4), one F(6), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(3), one F(1), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(4), one F(2), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the seventh Fe site, Fe(7) is bonded to one O(5), two equivalent O(7), one F(5), and two equivalent F(7) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the eighth Fe site, Fe(8) is bonded to one O(6), two equivalent O(8), one F(6), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(7) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(8) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(8) atoms. is represented by the CIF file [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   9.457
_cell_length_c   9.462
_cell_angle_alpha   90.388
_cell_angle_beta   90.220
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   560.078
_cell_formula_units_Z   16
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  0.480  0.742  0.742  1.0
  Fe  Fe1  1  0.017  0.758  0.759  1.0
  Fe  Fe2  1  0.481  0.251  0.749  1.0
  Fe  Fe3  1  0.018  0.250  0.750  1.0
  Fe  Fe4  1  0.230  0.008  0.990  1.0
  Fe  Fe5  1  0.770  0.992  0.010  1.0
  Fe  Fe6  1  0.275  0.509  0.990  1.0
  Fe  Fe7  1  0.725  0.491  0.010  1.0
  Fe  Fe8  1  0.520  0.258  0.258  1.0
  Fe  Fe9  1  0.983  0.242  0.241  1.0
  Fe  Fe10  1  0.519  0.749  0.251  1.0
  Fe  Fe11  1  0.982  0.750  0.250  1.0
  Fe  Fe12  1  0.275  0.991  0.510  1.0
  Fe  Fe13  1  0.725  0.009  0.490  1.0
  Fe  Fe14  1  0.268  0.492  0.510  1.0
  Fe  Fe15  1  0.732  0.508  0.490  1.0
  O  O16  1  0.247  0.153  0.846  1.0
  O  O17  1  0.248  0.653  0.847  1.0
  O  O18  1  0.996  0.903  0.903  1.0
  O  O19  1  0.503  0.401  0.900  1.0
  O  O20  1  0.004  0.097  0.097  1.0
  O  O21  1  0.497  0.599  0.100  1.0
  O  O22  1  0.752  0.347  0.153  1.0
  O  O23  1  0.753  0.847  0.154  1.0
  O  O24  1  0.753  0.153  0.346  1.0
  O  O25  1  0.760  0.652  0.347  1.0
  O  O26  1  0.496  0.900  0.400  1.0
  O  O27  1  0.496  0.403  0.403  1.0
  O  O28  1  0.504  0.100  0.600  1.0
  O  O29  1  0.504  0.597  0.597  1.0
  O  O30  1  0.247  0.847  0.654  1.0
  O  O31  1  0.240  0.348  0.653  1.0
  F  F32  1  0.755  0.154  0.847  1.0
  F  F33  1  0.753  0.653  0.847  1.0
  F  F34  1  0.503  0.904  0.903  1.0
  F  F35  1  0.996  0.405  0.904  1.0
  F  F36  1  0.497  0.096  0.097  1.0
  F  F37  1  0.004  0.595  0.096  1.0
  F  F38  1  0.245  0.846  0.153  1.0
  F  F39  1  0.247  0.347  0.153  1.0
  F  F40  1  0.246  0.154  0.347  1.0
  F  F41  1  0.239  0.653  0.348  1.0
  F  F42  1  0.004  0.905  0.404  1.0
  F  F43  1  0.003  0.404  0.403  1.0
  F  F44  1  0.996  0.095  0.596  1.0
  F  F45  1  0.997  0.596  0.597  1.0
  F  F46  1  0.754  0.846  0.653  1.0
  F  F47  1  0.761  0.347  0.652  1.0
[/CIF]
.