data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   5.11
_cell_angle_alpha   108.27
_cell_angle_beta   108.27
_cell_angle_gamma   22.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VO2F
_chemical_formula_sum   'Li4 V2 O4 F2'
_cell_volume   110.66
_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  0.91  0.25  0.2  1.0
  Li  Li1  1  0.01  0.24  0.09  1.0
  Li  Li2  1  0.63  0.24  0.75  1.0
  Li  Li3  1  0.73  0.25  0.65  1.0
  V  V4  1  0.61  0.27  0.75  1.0
  V  V5  1  0.03  0.27  0.1  1.0
  O  O6  1  0.82  0.84  0.42  1.0
  O  O7  1  0.64  0.24  0.0  1.0
  O  O8  1  0.84  0.21  0.76  1.0
  O  O9  1  0.8  0.21  0.09  1.0
  F  F10  1  0.34  0.24  0.48  1.0
  F  F11  1  0.3  0.24  0.37  1.0

data_Li2VO2F
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.11
_cell_length_c   7.78
_cell_angle_alpha   108.27
_cell_angle_beta   101.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VO2F
_chemical_formula_sum   'Li4 V2 O4 F2'
_cell_volume   110.66
_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  0.24  0.09  0.26  1.0
  Li  Li1  1  0.24  0.75  0.87  1.0
  Li  Li2  1  0.25  0.2  0.16  1.0
  Li  Li3  1  0.25  0.65  0.98  1.0
  V  V4  1  0.27  0.1  0.3  1.0
  V  V5  1  0.27  0.75  0.87  1.0
  O  O6  1  0.21  0.09  0.01  1.0
  O  O7  1  0.21  0.76  0.04  1.0
  O  O8  1  0.24  0.0  0.88  1.0
  O  O9  1  0.84  0.42  0.66  1.0
  F  F10  1  0.24  0.37  0.54  1.0
  F  F11  1  0.24  0.48  0.58  1.0

Li Li Li Li V V O O O O F F
Li Li Li Li V V O O O O F F 0 9 o o o 0 1 + o o 1 5 o o o 2 4 o o o 3 8 o o o 6 11 + o o 6 11 o + o 6 10 + o o 6 10 o + o 7 9 o o o 10 11 o o o 
Li2VO2F crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two lithium hydroxide molecules and one LiVOF cluster. In the LiVOF cluster, there are two inequivalent Li sites. In the first Li site, Li(2) is bonded in a distorted single-bond geometry to one V(2) atom. The Li(2)-V(2) bond length is 0.36 Å. In the second Li site, Li(3) is bonded in a single-bond geometry to one V(1), one O(1), and one O(2) atom. The Li(3)-V(1) bond length is 0.08 Å. The Li(3)-O(1) bond length is 2.10 Å. The Li(3)-O(2) bond length is 1.26 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Li(3) atom. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Li(2) and one F(2) atom. The V(2)-F(2) bond length is 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(3) and one F(1) atom. The O(1)-F(1) bond length is 1.52 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one O(1) and one F(2) atom. The F(1)-F(2) bond length is 0.57 Å. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one F(1) atom.