The material described by Li2FePO4F crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(2) atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Li(3)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(8), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form distorted LiO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O4F trigonal bipyramid, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(8), and one F(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4F trigonal bipyramids, and faces with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F trigonal bipyramid, and  an edgeedge with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-55°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and  a cornercorner with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   5.426
_cell_length_c   7.510
_cell_angle_alpha   107.063
_cell_angle_beta   107.925
_cell_angle_gamma   94.824
_symmetry_Int_Tables_number   1
_cell_volume   195.415
_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
  Li  Li0  1  0.234  0.582  0.152  1.0
  Li  Li1  1  0.465  0.131  0.850  1.0
  Li  Li2  1  0.499  0.994  0.480  1.0
  Li  Li3  1  0.804  0.447  0.827  1.0
  Fe  Fe4  1  0.999  0.002  0.008  1.0
  Fe  Fe5  1  0.984  0.987  0.492  1.0
  P  P6  1  0.659  0.370  0.241  1.0
  P  P7  1  0.337  0.625  0.767  1.0
  O  O8  1  0.260  0.787  0.626  1.0
  O  O9  1  0.738  0.225  0.392  1.0
  O  O10  1  0.332  0.329  0.664  1.0
  O  O11  1  0.148  0.651  0.891  1.0
  O  O12  1  0.840  0.344  0.110  1.0
  O  O13  1  0.367  0.248  0.088  1.0
  O  O14  1  0.655  0.662  0.344  1.0
  O  O15  1  0.630  0.748  0.907  1.0
  F  F16  1  0.817  0.088  0.730  1.0
  F  F17  1  0.160  0.911  0.273  1.0
[/CIF]
.
The material described by Li2FePO4F crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(2) atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Li(3)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(8), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form distorted LiO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O4F trigonal bipyramid, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(8), and one F(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4F trigonal bipyramids, and faces with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F trigonal bipyramid, and  an edgeedge with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-55°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and  a cornercorner with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   5.426
_cell_length_c   7.510
_cell_angle_alpha   107.063
_cell_angle_beta   107.925
_cell_angle_gamma   94.824
_symmetry_Int_Tables_number   1
_cell_volume   195.415
_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
  Li  Li0  1  0.234  0.582  0.152  1.0
  Li  Li1  1  0.465  0.131  0.850  1.0
  Li  Li2  1  0.499  0.994  0.480  1.0
  Li  Li3  1  0.804  0.447  0.827  1.0
  Fe  Fe4  1  0.999  0.002  0.008  1.0
  Fe  Fe5  1  0.984  0.987  0.492  1.0
  P  P6  1  0.659  0.370  0.241  1.0
  P  P7  1  0.337  0.625  0.767  1.0
  O  O8  1  0.260  0.787  0.626  1.0
  O  O9  1  0.738  0.225  0.392  1.0
  O  O10  1  0.332  0.329  0.664  1.0
  O  O11  1  0.148  0.651  0.891  1.0
  O  O12  1  0.840  0.344  0.110  1.0
  O  O13  1  0.367  0.248  0.088  1.0
  O  O14  1  0.655  0.662  0.344  1.0
  O  O15  1  0.630  0.748  0.907  1.0
  F  F16  1  0.817  0.088  0.730  1.0
  F  F17  1  0.160  0.911  0.273  1.0
[/CIF]
.