The crystal structure described by Li2VPO4F crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like 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 6-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 V sites. In the first V site, V(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 VO4F2 octahedra that share corners with two equivalent V(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 58-62°. In the second V site, V(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 VO4F2 octahedra that share corners with two equivalent V(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 58-62°. 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 V(1)O4F2 octahedra and corners with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. 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 V(1)O4F2 octahedra and corners with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one V(2), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one F(1)Li3V2 square pyramid,  a cornercorner with one O(6)Li2VP tetrahedra,  a cornercorner with one O(5)Li2VP trigonal pyramid, and  an edgeedge with one F(1)Li3V2 square pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one V(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 V(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 V(1), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(1)Li2VP trigonal pyramid,  an edgeedge with one F(1)Li3V2 square pyramid, and edges with two equivalent O(6)Li2VP tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP tetrahedra that share corners with two equivalent F(1)Li3V2 square pyramids,  a cornercorner with one O(1)Li2VP trigonal pyramid, and edges with two equivalent O(5)Li2VP trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(4), one V(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 V(1), and one V(2) atom to form distorted FLi3V2 square pyramids that share corners with two equivalent O(6)Li2VP tetrahedra,  a cornercorner with one O(1)Li2VP trigonal pyramid,  an edgeedge with one O(1)Li2VP trigonal pyramid, and  an edgeedge with one O(5)Li2VP 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 V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_Li2VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.444
_cell_length_c   7.453
_cell_angle_alpha   107.557
_cell_angle_beta   107.425
_cell_angle_gamma   94.786
_symmetry_Int_Tables_number   1
_cell_volume   196.845
_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  0.830  0.110  0.750  1.0
  F  F1  1  0.147  0.895  0.272  1.0
  Li  Li2  1  0.159  0.544  0.122  1.0
  Li  Li3  1  0.511  0.166  0.863  1.0
  Li  Li4  1  0.485  0.948  0.471  1.0
  Li  Li5  1  0.781  0.454  0.709  1.0
  O  O6  1  0.290  0.800  0.632  1.0
  O  O7  1  0.714  0.238  0.420  1.0
  O  O8  1  0.326  0.330  0.655  1.0
  O  O9  1  0.147  0.654  0.881  1.0
  O  O10  1  0.850  0.333  0.143  1.0
  O  O11  1  0.375  0.262  0.101  1.0
  O  O12  1  0.671  0.672  0.368  1.0
  O  O13  1  0.639  0.724  0.904  1.0
  P  P14  1  0.656  0.377  0.261  1.0
  P  P15  1  0.348  0.628  0.767  1.0
  V  V16  1  0.004  0.998  0.013  1.0
  V  V17  1  0.994  0.001  0.509  1.0
[/CIF]
.
The crystal structure described by Li2VPO4F crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like 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 6-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 V sites. In the first V site, V(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 VO4F2 octahedra that share corners with two equivalent V(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 58-62°. In the second V site, V(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 VO4F2 octahedra that share corners with two equivalent V(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 58-62°. 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 V(1)O4F2 octahedra and corners with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. 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 V(1)O4F2 octahedra and corners with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one V(2), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one F(1)Li3V2 square pyramid,  a cornercorner with one O(6)Li2VP tetrahedra,  a cornercorner with one O(5)Li2VP trigonal pyramid, and  an edgeedge with one F(1)Li3V2 square pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one V(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 V(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 V(1), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(1)Li2VP trigonal pyramid,  an edgeedge with one F(1)Li3V2 square pyramid, and edges with two equivalent O(6)Li2VP tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP tetrahedra that share corners with two equivalent F(1)Li3V2 square pyramids,  a cornercorner with one O(1)Li2VP trigonal pyramid, and edges with two equivalent O(5)Li2VP trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(4), one V(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 V(1), and one V(2) atom to form distorted FLi3V2 square pyramids that share corners with two equivalent O(6)Li2VP tetrahedra,  a cornercorner with one O(1)Li2VP trigonal pyramid,  an edgeedge with one O(1)Li2VP trigonal pyramid, and  an edgeedge with one O(5)Li2VP 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 V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_Li2VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.444
_cell_length_c   7.453
_cell_angle_alpha   107.557
_cell_angle_beta   107.425
_cell_angle_gamma   94.786
_symmetry_Int_Tables_number   1
_cell_volume   196.845
_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  0.830  0.110  0.750  1.0
  F  F1  1  0.147  0.895  0.272  1.0
  Li  Li2  1  0.159  0.544  0.122  1.0
  Li  Li3  1  0.511  0.166  0.863  1.0
  Li  Li4  1  0.485  0.948  0.471  1.0
  Li  Li5  1  0.781  0.454  0.709  1.0
  O  O6  1  0.290  0.800  0.632  1.0
  O  O7  1  0.714  0.238  0.420  1.0
  O  O8  1  0.326  0.330  0.655  1.0
  O  O9  1  0.147  0.654  0.881  1.0
  O  O10  1  0.850  0.333  0.143  1.0
  O  O11  1  0.375  0.262  0.101  1.0
  O  O12  1  0.671  0.672  0.368  1.0
  O  O13  1  0.639  0.724  0.904  1.0
  P  P14  1  0.656  0.377  0.261  1.0
  P  P15  1  0.348  0.628  0.767  1.0
  V  V16  1  0.004  0.998  0.013  1.0
  V  V17  1  0.994  0.001  0.509  1.0
[/CIF]
.