The structure described by FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(18), one F(16), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(14), and two equivalent F(17) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), one F(15), one F(2), and two equivalent F(18) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(5), one F(1), one F(6), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the seventh Fe site, Fe(7) is bonded to one O(5), one O(9), two equivalent O(8), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eighth Fe site, Fe(8) is bonded to one O(10), two equivalent O(6), two equivalent O(7), and one F(3) atom to form FeO5F octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the ninth Fe site, Fe(9) is bonded to one O(11), one F(4), two equivalent F(6), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(9)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(10), one F(7), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eleventh Fe site, Fe(11) is bonded to one O(7), two equivalent O(9), one F(11), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(13)O3F3 octahedra, corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the twelfth Fe site, Fe(12) is bonded to one O(8), two equivalent O(11), one F(12), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(13)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the thirteenth Fe site, Fe(13) is bonded to one O(15), two equivalent O(14), one F(10), and two equivalent F(11) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fourteenth Fe site, Fe(14) is bonded to one O(16), two equivalent O(12), one F(8), and two equivalent F(13) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fifteenth Fe site, Fe(15) is bonded to one O(17), two equivalent O(13), one F(9), and two equivalent F(12) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixteenth Fe site, Fe(16) is bonded to one O(18), two equivalent O(15), one F(13), and two equivalent F(14) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the seventeenth Fe site, Fe(17) is bonded to one O(13), two equivalent O(16), one F(17), and two equivalent F(15) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(17)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the eighteenth Fe site, Fe(18) is bonded to one O(14), two equivalent O(17), one F(18), and two equivalent F(16) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(13)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, and edges with two equivalent Fe(18)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(8) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(7) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(14) atoms. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(17) and two equivalent Fe(15) atoms. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(18) and two equivalent Fe(13) atoms. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Fe(13) and two equivalent Fe(16) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Fe(14) and two equivalent Fe(17) atoms. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Fe(15) and two equivalent Fe(18) atoms. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Fe(16) and two equivalent Fe(1) atoms. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(8) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(7) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(9) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(14) and two equivalent Fe(11) atoms. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Fe(15) and two equivalent Fe(10) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(13) and two equivalent Fe(12) atoms. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Fe(11) and two equivalent Fe(13) atoms. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(15) atoms. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Fe(16) and two equivalent Fe(14) atoms. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(16) atoms. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(17) atoms. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(18) atoms. In the seventeenth F site, F(17) is bonded in a distorted T-shaped geometry to one Fe(17) and two equivalent Fe(2) atoms. In the eighteenth F site, F(18) is bonded in a distorted T-shaped geometry to one Fe(18) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.095
_cell_length_b   14.227
_cell_length_c   14.228
_cell_angle_alpha   89.915
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.585
_cell_formula_units_Z   18
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  0.006  0.985  1.0
  Fe  Fe1  1  0.000  0.987  0.668  1.0
  Fe  Fe2  1  0.000  0.987  0.344  1.0
  Fe  Fe3  1  0.500  0.846  0.837  1.0
  Fe  Fe4  1  0.500  0.838  0.512  1.0
  Fe  Fe5  1  0.500  0.825  0.150  1.0
  Fe  Fe6  1  0.000  0.655  0.003  1.0
  Fe  Fe7  1  0.000  0.663  0.657  1.0
  Fe  Fe8  1  0.000  0.660  0.330  1.0
  Fe  Fe9  1  0.500  0.499  0.515  1.0
  Fe  Fe10  1  0.500  0.519  0.831  1.0
  Fe  Fe11  1  0.500  0.512  0.169  1.0
  Fe  Fe12  1  0.000  0.322  0.001  1.0
  Fe  Fe13  1  0.000  0.335  0.657  1.0
  Fe  Fe14  1  0.000  0.320  0.336  1.0
  Fe  Fe15  1  0.500  0.172  0.844  1.0
  Fe  Fe16  1  0.500  0.181  0.505  1.0
  Fe  Fe17  1  0.500  0.180  0.169  1.0
  O  O18  1  0.500  0.938  0.734  1.0
  O  O19  1  0.500  0.927  0.395  1.0
  O  O20  1  0.000  0.896  0.905  1.0
  O  O21  1  0.000  0.903  0.562  1.0
  O  O22  1  0.000  0.768  0.097  1.0
  O  O23  1  0.500  0.733  0.600  1.0
  O  O24  1  0.500  0.603  0.725  1.0
  O  O25  1  0.500  0.600  0.067  1.0
  O  O26  1  0.000  0.566  0.898  1.0
  O  O27  1  0.000  0.565  0.557  1.0
  O  O28  1  0.000  0.565  0.236  1.0
  O  O29  1  0.500  0.395  0.603  1.0
  O  O30  1  0.500  0.269  0.400  1.0
  O  O31  1  0.500  0.268  0.065  1.0
  O  O32  1  0.000  0.236  0.894  1.0
  O  O33  1  0.000  0.229  0.569  1.0
  O  O34  1  0.000  0.230  0.233  1.0
  O  O35  1  0.500  0.068  0.934  1.0
  F  F36  1  0.500  0.941  0.070  1.0
  F  F37  1  0.000  0.896  0.226  1.0
  F  F38  1  0.000  0.771  0.773  1.0
  F  F39  1  0.000  0.762  0.429  1.0
  F  F40  1  0.500  0.731  0.933  1.0
  F  F41  1  0.500  0.736  0.268  1.0
  F  F42  1  0.500  0.600  0.398  1.0
  F  F43  1  0.000  0.431  0.771  1.0
  F  F44  1  0.000  0.436  0.429  1.0
  F  F45  1  0.000  0.434  0.105  1.0
  F  F46  1  0.500  0.400  0.938  1.0
  F  F47  1  0.500  0.399  0.266  1.0
  F  F48  1  0.500  0.267  0.732  1.0
  F  F49  1  0.000  0.106  0.764  1.0
  F  F50  1  0.000  0.100  0.434  1.0
  F  F51  1  0.000  0.098  0.105  1.0
  F  F52  1  0.500  0.067  0.600  1.0
  F  F53  1  0.500  0.059  0.270  1.0
[/CIF]
.
The structure described by FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(18), one F(16), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(14), and two equivalent F(17) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), one F(15), one F(2), and two equivalent F(18) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(5), one F(1), one F(6), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the seventh Fe site, Fe(7) is bonded to one O(5), one O(9), two equivalent O(8), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eighth Fe site, Fe(8) is bonded to one O(10), two equivalent O(6), two equivalent O(7), and one F(3) atom to form FeO5F octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the ninth Fe site, Fe(9) is bonded to one O(11), one F(4), two equivalent F(6), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(9)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(10), one F(7), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eleventh Fe site, Fe(11) is bonded to one O(7), two equivalent O(9), one F(11), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(13)O3F3 octahedra, corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(8)O5F octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the twelfth Fe site, Fe(12) is bonded to one O(8), two equivalent O(11), one F(12), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(13)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, corners with two equivalent Fe(9)OF5 octahedra, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the thirteenth Fe site, Fe(13) is bonded to one O(15), two equivalent O(14), one F(10), and two equivalent F(11) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fourteenth Fe site, Fe(14) is bonded to one O(16), two equivalent O(12), one F(8), and two equivalent F(13) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fifteenth Fe site, Fe(15) is bonded to one O(17), two equivalent O(13), one F(9), and two equivalent F(12) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixteenth Fe site, Fe(16) is bonded to one O(18), two equivalent O(15), one F(13), and two equivalent F(14) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the seventeenth Fe site, Fe(17) is bonded to one O(13), two equivalent O(16), one F(17), and two equivalent F(15) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(17)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the eighteenth Fe site, Fe(18) is bonded to one O(14), two equivalent O(17), one F(18), and two equivalent F(16) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(13)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, and edges with two equivalent Fe(18)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(8) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(7) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(14) atoms. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(17) and two equivalent Fe(15) atoms. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(18) and two equivalent Fe(13) atoms. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Fe(13) and two equivalent Fe(16) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Fe(14) and two equivalent Fe(17) atoms. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Fe(15) and two equivalent Fe(18) atoms. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Fe(16) and two equivalent Fe(1) atoms. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(8) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(7) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(9) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(14) and two equivalent Fe(11) atoms. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Fe(15) and two equivalent Fe(10) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(13) and two equivalent Fe(12) atoms. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Fe(11) and two equivalent Fe(13) atoms. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(15) atoms. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Fe(16) and two equivalent Fe(14) atoms. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(16) atoms. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(17) atoms. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(18) atoms. In the seventeenth F site, F(17) is bonded in a distorted T-shaped geometry to one Fe(17) and two equivalent Fe(2) atoms. In the eighteenth F site, F(18) is bonded in a distorted T-shaped geometry to one Fe(18) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.095
_cell_length_b   14.227
_cell_length_c   14.228
_cell_angle_alpha   89.915
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.585
_cell_formula_units_Z   18
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  0.006  0.985  1.0
  Fe  Fe1  1  0.000  0.987  0.668  1.0
  Fe  Fe2  1  0.000  0.987  0.344  1.0
  Fe  Fe3  1  0.500  0.846  0.837  1.0
  Fe  Fe4  1  0.500  0.838  0.512  1.0
  Fe  Fe5  1  0.500  0.825  0.150  1.0
  Fe  Fe6  1  0.000  0.655  0.003  1.0
  Fe  Fe7  1  0.000  0.663  0.657  1.0
  Fe  Fe8  1  0.000  0.660  0.330  1.0
  Fe  Fe9  1  0.500  0.499  0.515  1.0
  Fe  Fe10  1  0.500  0.519  0.831  1.0
  Fe  Fe11  1  0.500  0.512  0.169  1.0
  Fe  Fe12  1  0.000  0.322  0.001  1.0
  Fe  Fe13  1  0.000  0.335  0.657  1.0
  Fe  Fe14  1  0.000  0.320  0.336  1.0
  Fe  Fe15  1  0.500  0.172  0.844  1.0
  Fe  Fe16  1  0.500  0.181  0.505  1.0
  Fe  Fe17  1  0.500  0.180  0.169  1.0
  O  O18  1  0.500  0.938  0.734  1.0
  O  O19  1  0.500  0.927  0.395  1.0
  O  O20  1  0.000  0.896  0.905  1.0
  O  O21  1  0.000  0.903  0.562  1.0
  O  O22  1  0.000  0.768  0.097  1.0
  O  O23  1  0.500  0.733  0.600  1.0
  O  O24  1  0.500  0.603  0.725  1.0
  O  O25  1  0.500  0.600  0.067  1.0
  O  O26  1  0.000  0.566  0.898  1.0
  O  O27  1  0.000  0.565  0.557  1.0
  O  O28  1  0.000  0.565  0.236  1.0
  O  O29  1  0.500  0.395  0.603  1.0
  O  O30  1  0.500  0.269  0.400  1.0
  O  O31  1  0.500  0.268  0.065  1.0
  O  O32  1  0.000  0.236  0.894  1.0
  O  O33  1  0.000  0.229  0.569  1.0
  O  O34  1  0.000  0.230  0.233  1.0
  O  O35  1  0.500  0.068  0.934  1.0
  F  F36  1  0.500  0.941  0.070  1.0
  F  F37  1  0.000  0.896  0.226  1.0
  F  F38  1  0.000  0.771  0.773  1.0
  F  F39  1  0.000  0.762  0.429  1.0
  F  F40  1  0.500  0.731  0.933  1.0
  F  F41  1  0.500  0.736  0.268  1.0
  F  F42  1  0.500  0.600  0.398  1.0
  F  F43  1  0.000  0.431  0.771  1.0
  F  F44  1  0.000  0.436  0.429  1.0
  F  F45  1  0.000  0.434  0.105  1.0
  F  F46  1  0.500  0.400  0.938  1.0
  F  F47  1  0.500  0.399  0.266  1.0
  F  F48  1  0.500  0.267  0.732  1.0
  F  F49  1  0.000  0.106  0.764  1.0
  F  F50  1  0.000  0.100  0.434  1.0
  F  F51  1  0.000  0.098  0.105  1.0
  F  F52  1  0.500  0.067  0.600  1.0
  F  F53  1  0.500  0.059  0.270  1.0
[/CIF]
.