The material described by Fe2PO4F crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted FeO4F2 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids, edges with two equivalent Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), two equivalent O(3), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-71°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra and corners with four equivalent Fe(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. F(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe2PO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.370
_cell_length_b   7.370
_cell_length_c   9.982
_cell_angle_alpha   65.000
_cell_angle_beta   65.000
_cell_angle_gamma   53.237
_symmetry_Int_Tables_number   1
_cell_volume   382.763
_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  0.261  0.055  0.641  1.0
  Fe  Fe1  1  0.055  0.261  0.141  1.0
  Fe  Fe2  1  0.739  0.945  0.359  1.0
  Fe  Fe3  1  0.945  0.739  0.859  1.0
  Fe  Fe4  1  0.661  0.217  0.007  1.0
  Fe  Fe5  1  0.783  0.339  0.493  1.0
  Fe  Fe6  1  0.339  0.783  0.993  1.0
  Fe  Fe7  1  0.217  0.661  0.507  1.0
  P  P8  1  0.234  0.419  0.306  1.0
  P  P9  1  0.581  0.766  0.194  1.0
  P  P10  1  0.766  0.581  0.694  1.0
  P  P11  1  0.419  0.234  0.806  1.0
  O  O12  1  0.356  0.070  0.802  1.0
  O  O13  1  0.644  0.930  0.198  1.0
  O  O14  1  0.930  0.644  0.698  1.0
  O  O15  1  0.070  0.356  0.302  1.0
  O  O16  1  0.088  0.647  0.364  1.0
  O  O17  1  0.353  0.912  0.136  1.0
  O  O18  1  0.912  0.353  0.636  1.0
  O  O19  1  0.647  0.088  0.864  1.0
  O  O20  1  0.385  0.458  0.144  1.0
  O  O21  1  0.391  0.222  0.419  1.0
  O  O22  1  0.615  0.542  0.856  1.0
  O  O23  1  0.458  0.385  0.644  1.0
  O  O24  1  0.222  0.391  0.919  1.0
  O  O25  1  0.609  0.778  0.581  1.0
  O  O26  1  0.778  0.609  0.081  1.0
  O  O27  1  0.542  0.615  0.356  1.0
  F  F28  1  0.127  0.908  0.606  1.0
  F  F29  1  0.092  0.873  0.894  1.0
  F  F30  1  0.873  0.092  0.394  1.0
  F  F31  1  0.908  0.127  0.106  1.0
[/CIF]
.
The material described by Fe2PO4F crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted FeO4F2 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids, edges with two equivalent Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), two equivalent O(3), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-71°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra and corners with four equivalent Fe(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. F(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe2PO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.370
_cell_length_b   7.370
_cell_length_c   9.982
_cell_angle_alpha   65.000
_cell_angle_beta   65.000
_cell_angle_gamma   53.237
_symmetry_Int_Tables_number   1
_cell_volume   382.763
_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  0.261  0.055  0.641  1.0
  Fe  Fe1  1  0.055  0.261  0.141  1.0
  Fe  Fe2  1  0.739  0.945  0.359  1.0
  Fe  Fe3  1  0.945  0.739  0.859  1.0
  Fe  Fe4  1  0.661  0.217  0.007  1.0
  Fe  Fe5  1  0.783  0.339  0.493  1.0
  Fe  Fe6  1  0.339  0.783  0.993  1.0
  Fe  Fe7  1  0.217  0.661  0.507  1.0
  P  P8  1  0.234  0.419  0.306  1.0
  P  P9  1  0.581  0.766  0.194  1.0
  P  P10  1  0.766  0.581  0.694  1.0
  P  P11  1  0.419  0.234  0.806  1.0
  O  O12  1  0.356  0.070  0.802  1.0
  O  O13  1  0.644  0.930  0.198  1.0
  O  O14  1  0.930  0.644  0.698  1.0
  O  O15  1  0.070  0.356  0.302  1.0
  O  O16  1  0.088  0.647  0.364  1.0
  O  O17  1  0.353  0.912  0.136  1.0
  O  O18  1  0.912  0.353  0.636  1.0
  O  O19  1  0.647  0.088  0.864  1.0
  O  O20  1  0.385  0.458  0.144  1.0
  O  O21  1  0.391  0.222  0.419  1.0
  O  O22  1  0.615  0.542  0.856  1.0
  O  O23  1  0.458  0.385  0.644  1.0
  O  O24  1  0.222  0.391  0.919  1.0
  O  O25  1  0.609  0.778  0.581  1.0
  O  O26  1  0.778  0.609  0.081  1.0
  O  O27  1  0.542  0.615  0.356  1.0
  F  F28  1  0.127  0.908  0.606  1.0
  F  F29  1  0.092  0.873  0.894  1.0
  F  F30  1  0.873  0.092  0.394  1.0
  F  F31  1  0.908  0.127  0.106  1.0
[/CIF]
.