The crystal structure described by LiVPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent Li(1)O4F square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 V(1)O4F2 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent Li(1)O4F square pyramids, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 32-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_LiVPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   5.391
_cell_length_c   7.427
_cell_angle_alpha   106.892
_cell_angle_beta   108.743
_cell_angle_gamma   97.806
_symmetry_Int_Tables_number   1
_cell_volume   183.862
_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  0.130  0.926  0.263  1.0
  F  F1  1  0.870  0.074  0.737  1.0
  Li  Li2  1  0.270  0.616  0.188  1.0
  Li  Li3  1  0.730  0.384  0.812  1.0
  O  O4  1  0.307  0.341  0.656  1.0
  O  O5  1  0.693  0.659  0.344  1.0
  O  O6  1  0.368  0.249  0.087  1.0
  O  O7  1  0.632  0.751  0.913  1.0
  O  O8  1  0.749  0.214  0.389  1.0
  O  O9  1  0.251  0.786  0.611  1.0
  O  O10  1  0.130  0.666  0.889  1.0
  O  O11  1  0.870  0.334  0.111  1.0
  P  P12  1  0.322  0.641  0.763  1.0
  P  P13  1  0.678  0.359  0.237  1.0
  V  V14  1  0.000  1.000  0.000  1.0
  V  V15  1  1.000  1.000  0.500  1.0
[/CIF]
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The crystal structure described by LiVPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent Li(1)O4F square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 V(1)O4F2 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent Li(1)O4F square pyramids, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 32-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_LiVPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   5.391
_cell_length_c   7.427
_cell_angle_alpha   106.892
_cell_angle_beta   108.743
_cell_angle_gamma   97.806
_symmetry_Int_Tables_number   1
_cell_volume   183.862
_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  0.130  0.926  0.263  1.0
  F  F1  1  0.870  0.074  0.737  1.0
  Li  Li2  1  0.270  0.616  0.188  1.0
  Li  Li3  1  0.730  0.384  0.812  1.0
  O  O4  1  0.307  0.341  0.656  1.0
  O  O5  1  0.693  0.659  0.344  1.0
  O  O6  1  0.368  0.249  0.087  1.0
  O  O7  1  0.632  0.751  0.913  1.0
  O  O8  1  0.749  0.214  0.389  1.0
  O  O9  1  0.251  0.786  0.611  1.0
  O  O10  1  0.130  0.666  0.889  1.0
  O  O11  1  0.870  0.334  0.111  1.0
  P  P12  1  0.322  0.641  0.763  1.0
  P  P13  1  0.678  0.359  0.237  1.0
  V  V14  1  0.000  1.000  0.000  1.0
  V  V15  1  1.000  1.000  0.500  1.0
[/CIF]
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