The material described by Li2VPO4F is Hausmannite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), two equivalent O(1), and one F(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), 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 59-64°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one P(2) atom to form distorted OLi2VP tetrahedra that share  a cornercorner with one O(2)Li2VP tetrahedra,  a cornercorner with one O(4)Li2VP trigonal pyramid, corners with two equivalent F(2)Li2V2 trigonal pyramids, and edges with two equivalent O(4)Li2VP trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(2)Li2VP tetrahedra,  a cornercorner with one O(4)Li2VP trigonal pyramid, corners with two equivalent F(2)Li2V2 trigonal pyramids, and edges with two equivalent O(2)Li2VP tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent V(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(2) and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent O(2)Li2VP tetrahedra and corners with four equivalent O(4)Li2VP trigonal pyramids. is represented by the CIF file [CIF]
data_Li2VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.457
_cell_length_b   5.458
_cell_length_c   7.423
_cell_angle_alpha   107.569
_cell_angle_beta   107.581
_cell_angle_gamma   95.328
_symmetry_Int_Tables_number   1
_cell_volume   196.767
_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  0.359  0.642  0.251  1.0
  F  F1  1  0.632  0.368  0.750  1.0
  Li  Li2  1  0.027  0.720  0.344  1.0
  Li  Li3  1  0.280  0.973  0.156  1.0
  Li  Li4  1  0.977  0.399  0.933  1.0
  Li  Li5  1  0.601  0.023  0.567  1.0
  O  O6  1  0.148  0.199  0.386  1.0
  O  O7  1  0.801  0.853  0.113  1.0
  O  O8  1  0.860  0.790  0.597  1.0
  O  O9  1  0.209  0.140  0.903  1.0
  O  O10  1  0.654  0.173  0.362  1.0
  O  O11  1  0.827  0.347  0.138  1.0
  O  O12  1  0.327  0.818  0.622  1.0
  O  O13  1  0.183  0.672  0.877  1.0
  P  P14  1  0.855  0.145  0.250  1.0
  P  P15  1  0.145  0.855  0.750  1.0
  V  V16  1  0.501  0.499  0.500  1.0
  V  V17  1  0.501  0.499  1.000  1.0
[/CIF]
.
The material described by Li2VPO4F is Hausmannite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), two equivalent O(1), and one F(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), 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 59-64°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one P(2) atom to form distorted OLi2VP tetrahedra that share  a cornercorner with one O(2)Li2VP tetrahedra,  a cornercorner with one O(4)Li2VP trigonal pyramid, corners with two equivalent F(2)Li2V2 trigonal pyramids, and edges with two equivalent O(4)Li2VP trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(2)Li2VP tetrahedra,  a cornercorner with one O(4)Li2VP trigonal pyramid, corners with two equivalent F(2)Li2V2 trigonal pyramids, and edges with two equivalent O(2)Li2VP tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent V(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(2) and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent O(2)Li2VP tetrahedra and corners with four equivalent O(4)Li2VP trigonal pyramids. is represented by the CIF file [CIF]
data_Li2VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.457
_cell_length_b   5.458
_cell_length_c   7.423
_cell_angle_alpha   107.569
_cell_angle_beta   107.581
_cell_angle_gamma   95.328
_symmetry_Int_Tables_number   1
_cell_volume   196.767
_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  0.359  0.642  0.251  1.0
  F  F1  1  0.632  0.368  0.750  1.0
  Li  Li2  1  0.027  0.720  0.344  1.0
  Li  Li3  1  0.280  0.973  0.156  1.0
  Li  Li4  1  0.977  0.399  0.933  1.0
  Li  Li5  1  0.601  0.023  0.567  1.0
  O  O6  1  0.148  0.199  0.386  1.0
  O  O7  1  0.801  0.853  0.113  1.0
  O  O8  1  0.860  0.790  0.597  1.0
  O  O9  1  0.209  0.140  0.903  1.0
  O  O10  1  0.654  0.173  0.362  1.0
  O  O11  1  0.827  0.347  0.138  1.0
  O  O12  1  0.327  0.818  0.622  1.0
  O  O13  1  0.183  0.672  0.877  1.0
  P  P14  1  0.855  0.145  0.250  1.0
  P  P15  1  0.145  0.855  0.750  1.0
  V  V16  1  0.501  0.499  0.500  1.0
  V  V17  1  0.501  0.499  1.000  1.0
[/CIF]
.