The compound 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 in a 4-coordinate geometry to one O(4), one O(5), one O(6), and one F(2) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one F(1) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), 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 Fe(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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 Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. 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 Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one F(1)Li3Fe2 square pyramid,  a cornercorner with one O(6)Li2FeP tetrahedra,  a cornercorner with one O(5)Li2FeP trigonal pyramid, and  an edgeedge with one F(1)Li3Fe2 square pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), 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 to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(1)Li2FeP trigonal pyramid,  an edgeedge with one F(1)Li3Fe2 square pyramid, and edges with two equivalent O(6)Li2FeP tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP tetrahedra that share corners with two equivalent F(1)Li3Fe2 square pyramids,  a cornercorner with one O(1)Li2FeP trigonal pyramid, and edges with two equivalent O(5)Li2FeP trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to 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 to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form distorted FLi3Fe2 square pyramids that share corners with two equivalent O(6)Li2FeP tetrahedra,  a cornercorner with one O(1)Li2FeP trigonal pyramid,  an edgeedge with one O(1)Li2FeP trigonal pyramid, and  an edgeedge with one O(5)Li2FeP trigonal pyramid. 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 Crystallographic Information File (CIF) [CIF]
data_Li2FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   5.446
_cell_length_c   7.535
_cell_angle_alpha   107.735
_cell_angle_beta   108.458
_cell_angle_gamma   95.000
_symmetry_Int_Tables_number   1
_cell_volume   195.088
_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
  F  F0  1  0.820  0.111  0.747  1.0
  F  F1  1  0.154  0.892  0.274  1.0
  Fe  Fe2  1  0.008  0.999  0.018  1.0
  Fe  Fe3  1  0.993  0.999  0.503  1.0
  Li  Li4  1  0.158  0.545  0.118  1.0
  Li  Li5  1  0.515  0.166  0.863  1.0
  Li  Li6  1  0.490  0.942  0.478  1.0
  Li  Li7  1  0.772  0.448  0.706  1.0
  O  O8  1  0.280  0.802  0.633  1.0
  O  O9  1  0.722  0.235  0.418  1.0
  O  O10  1  0.327  0.336  0.656  1.0
  O  O11  1  0.145  0.654  0.882  1.0
  O  O12  1  0.851  0.331  0.141  1.0
  O  O13  1  0.370  0.257  0.099  1.0
  O  O14  1  0.675  0.669  0.369  1.0
  O  O15  1  0.642  0.739  0.908  1.0
  P  P16  1  0.660  0.374  0.261  1.0
  P  P17  1  0.345  0.633  0.769  1.0
[/CIF]
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The compound 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 in a 4-coordinate geometry to one O(4), one O(5), one O(6), and one F(2) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one F(1) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), 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 Fe(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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 Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. 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 Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one F(1)Li3Fe2 square pyramid,  a cornercorner with one O(6)Li2FeP tetrahedra,  a cornercorner with one O(5)Li2FeP trigonal pyramid, and  an edgeedge with one F(1)Li3Fe2 square pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), 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 to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(1)Li2FeP trigonal pyramid,  an edgeedge with one F(1)Li3Fe2 square pyramid, and edges with two equivalent O(6)Li2FeP tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP tetrahedra that share corners with two equivalent F(1)Li3Fe2 square pyramids,  a cornercorner with one O(1)Li2FeP trigonal pyramid, and edges with two equivalent O(5)Li2FeP trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to 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 to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form distorted FLi3Fe2 square pyramids that share corners with two equivalent O(6)Li2FeP tetrahedra,  a cornercorner with one O(1)Li2FeP trigonal pyramid,  an edgeedge with one O(1)Li2FeP trigonal pyramid, and  an edgeedge with one O(5)Li2FeP trigonal pyramid. 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 Crystallographic Information File (CIF) [CIF]
data_Li2FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   5.446
_cell_length_c   7.535
_cell_angle_alpha   107.735
_cell_angle_beta   108.458
_cell_angle_gamma   95.000
_symmetry_Int_Tables_number   1
_cell_volume   195.088
_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
  F  F0  1  0.820  0.111  0.747  1.0
  F  F1  1  0.154  0.892  0.274  1.0
  Fe  Fe2  1  0.008  0.999  0.018  1.0
  Fe  Fe3  1  0.993  0.999  0.503  1.0
  Li  Li4  1  0.158  0.545  0.118  1.0
  Li  Li5  1  0.515  0.166  0.863  1.0
  Li  Li6  1  0.490  0.942  0.478  1.0
  Li  Li7  1  0.772  0.448  0.706  1.0
  O  O8  1  0.280  0.802  0.633  1.0
  O  O9  1  0.722  0.235  0.418  1.0
  O  O10  1  0.327  0.336  0.656  1.0
  O  O11  1  0.145  0.654  0.882  1.0
  O  O12  1  0.851  0.331  0.141  1.0
  O  O13  1  0.370  0.257  0.099  1.0
  O  O14  1  0.675  0.669  0.369  1.0
  O  O15  1  0.642  0.739  0.908  1.0
  P  P16  1  0.660  0.374  0.261  1.0
  P  P17  1  0.345  0.633  0.769  1.0
[/CIF]
.