The material structure described by Li5VO4F crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), 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(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO4F trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO4F square pyramids. In the fifth Li site, Li(5) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one F(1) atom. V(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and one V(1) atom to form a mixture of corner and edge-sharing OLi4V trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one V(1) atom to form a mixture of corner and edge-sharing OLi5V octahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one V(1) atom. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one V(1) atom. is represented by the CIF file [CIF]
data_Li5VO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.920
_cell_length_b   5.243
_cell_length_c   5.378
_cell_angle_alpha   65.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.260
_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  0.067  0.708  0.981  1.0
  Li  Li1  1  0.441  0.754  0.916  1.0
  Li  Li2  1  0.252  0.815  0.539  1.0
  Li  Li3  1  0.540  0.799  0.424  1.0
  Li  Li4  1  0.954  0.707  0.528  1.0
  Li  Li5  1  0.454  0.293  0.472  1.0
  Li  Li6  1  0.040  0.201  0.576  1.0
  Li  Li7  1  0.752  0.185  0.461  1.0
  Li  Li8  1  0.941  0.246  0.084  1.0
  Li  Li9  1  0.567  0.292  0.019  1.0
  V  V10  1  0.769  0.765  0.066  1.0
  V  V11  1  0.269  0.235  0.934  1.0
  O  O12  1  0.885  0.899  0.761  1.0
  O  O13  1  0.243  0.945  0.834  1.0
  O  O14  1  0.411  0.496  0.710  1.0
  O  O15  1  0.096  0.441  0.801  1.0
  O  O16  1  0.596  0.559  0.199  1.0
  O  O17  1  0.911  0.504  0.290  1.0
  O  O18  1  0.743  0.055  0.166  1.0
  O  O19  1  0.385  0.101  0.239  1.0
  F  F20  1  0.582  0.998  0.681  1.0
  F  F21  1  0.082  0.002  0.319  1.0
[/CIF]
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The material structure described by Li5VO4F crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), 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(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO4F trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO4F square pyramids. In the fifth Li site, Li(5) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one F(1) atom. V(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and one V(1) atom to form a mixture of corner and edge-sharing OLi4V trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one V(1) atom to form a mixture of corner and edge-sharing OLi5V octahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one V(1) atom. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one V(1) atom. is represented by the CIF file [CIF]
data_Li5VO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.920
_cell_length_b   5.243
_cell_length_c   5.378
_cell_angle_alpha   65.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.260
_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  0.067  0.708  0.981  1.0
  Li  Li1  1  0.441  0.754  0.916  1.0
  Li  Li2  1  0.252  0.815  0.539  1.0
  Li  Li3  1  0.540  0.799  0.424  1.0
  Li  Li4  1  0.954  0.707  0.528  1.0
  Li  Li5  1  0.454  0.293  0.472  1.0
  Li  Li6  1  0.040  0.201  0.576  1.0
  Li  Li7  1  0.752  0.185  0.461  1.0
  Li  Li8  1  0.941  0.246  0.084  1.0
  Li  Li9  1  0.567  0.292  0.019  1.0
  V  V10  1  0.769  0.765  0.066  1.0
  V  V11  1  0.269  0.235  0.934  1.0
  O  O12  1  0.885  0.899  0.761  1.0
  O  O13  1  0.243  0.945  0.834  1.0
  O  O14  1  0.411  0.496  0.710  1.0
  O  O15  1  0.096  0.441  0.801  1.0
  O  O16  1  0.596  0.559  0.199  1.0
  O  O17  1  0.911  0.504  0.290  1.0
  O  O18  1  0.743  0.055  0.166  1.0
  O  O19  1  0.385  0.101  0.239  1.0
  F  F20  1  0.582  0.998  0.681  1.0
  F  F21  1  0.082  0.002  0.319  1.0
[/CIF]
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