The structure described by FePO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 two equivalent Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.364
_cell_length_c   7.429
_cell_angle_alpha   107.398
_cell_angle_beta   109.843
_cell_angle_gamma   96.180
_symmetry_Int_Tables_number   1
_cell_volume   186.396
_cell_formula_units_Z   2
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  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.890  0.569  0.238  1.0
  P  P3  1  0.110  0.431  0.762  1.0
  O  O4  1  0.190  0.734  0.890  1.0
  O  O5  1  0.152  0.265  0.902  1.0
  O  O6  1  0.812  0.343  0.604  1.0
  O  O7  1  0.307  0.368  0.653  1.0
  O  O8  1  0.848  0.735  0.098  1.0
  O  O9  1  0.188  0.657  0.396  1.0
  O  O10  1  0.693  0.632  0.347  1.0
  O  O11  1  0.810  0.266  0.110  1.0
  F  F12  1  0.681  0.841  0.736  1.0
  F  F13  1  0.319  0.159  0.264  1.0
[/CIF]
.
The structure described by FePO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 two equivalent Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.364
_cell_length_c   7.429
_cell_angle_alpha   107.398
_cell_angle_beta   109.843
_cell_angle_gamma   96.180
_symmetry_Int_Tables_number   1
_cell_volume   186.396
_cell_formula_units_Z   2
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  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.890  0.569  0.238  1.0
  P  P3  1  0.110  0.431  0.762  1.0
  O  O4  1  0.190  0.734  0.890  1.0
  O  O5  1  0.152  0.265  0.902  1.0
  O  O6  1  0.812  0.343  0.604  1.0
  O  O7  1  0.307  0.368  0.653  1.0
  O  O8  1  0.848  0.735  0.098  1.0
  O  O9  1  0.188  0.657  0.396  1.0
  O  O10  1  0.693  0.632  0.347  1.0
  O  O11  1  0.810  0.266  0.110  1.0
  F  F12  1  0.681  0.841  0.736  1.0
  F  F13  1  0.319  0.159  0.264  1.0
[/CIF]
.