The material described by Li2VOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent Li(2)OF5 octahedra and corners with six equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent V(1)O2F4 octahedra. V(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form VO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(1)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent V(1) atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   8.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   309.351
_cell_formula_units_Z   4
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  0.238  0.257  0.368  1.0
  Li  Li1  1  0.257  0.762  0.118  1.0
  Li  Li2  1  0.262  0.510  0.754  1.0
  Li  Li3  1  0.490  0.262  0.004  1.0
  Li  Li4  1  0.510  0.738  0.504  1.0
  Li  Li5  1  0.738  0.490  0.254  1.0
  Li  Li6  1  0.743  0.238  0.618  1.0
  Li  Li7  1  0.762  0.743  0.868  1.0
  V  V8  1  0.006  0.250  0.014  1.0
  V  V9  1  0.994  0.750  0.514  1.0
  V  V10  1  0.250  0.994  0.764  1.0
  V  V11  1  0.750  0.006  0.264  1.0
  O  O12  1  0.027  0.763  0.734  1.0
  O  O13  1  0.237  0.027  0.984  1.0
  O  O14  1  0.763  0.973  0.484  1.0
  O  O15  1  0.973  0.237  0.234  1.0
  F  F16  1  0.013  0.253  0.764  1.0
  F  F17  1  0.253  0.987  0.514  1.0
  F  F18  1  0.248  0.489  0.997  1.0
  F  F19  1  0.245  0.526  0.495  1.0
  F  F20  1  0.474  0.245  0.745  1.0
  F  F21  1  0.489  0.752  0.747  1.0
  F  F22  1  0.511  0.248  0.247  1.0
  F  F23  1  0.526  0.755  0.245  1.0
  F  F24  1  0.752  0.511  0.497  1.0
  F  F25  1  0.755  0.474  0.995  1.0
  F  F26  1  0.747  0.013  0.014  1.0
  F  F27  1  0.987  0.747  0.264  1.0
[/CIF]
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The material described by Li2VOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent Li(2)OF5 octahedra and corners with six equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent V(1)O2F4 octahedra. V(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form VO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent V(1)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent V(1) atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   8.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   309.351
_cell_formula_units_Z   4
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  0.238  0.257  0.368  1.0
  Li  Li1  1  0.257  0.762  0.118  1.0
  Li  Li2  1  0.262  0.510  0.754  1.0
  Li  Li3  1  0.490  0.262  0.004  1.0
  Li  Li4  1  0.510  0.738  0.504  1.0
  Li  Li5  1  0.738  0.490  0.254  1.0
  Li  Li6  1  0.743  0.238  0.618  1.0
  Li  Li7  1  0.762  0.743  0.868  1.0
  V  V8  1  0.006  0.250  0.014  1.0
  V  V9  1  0.994  0.750  0.514  1.0
  V  V10  1  0.250  0.994  0.764  1.0
  V  V11  1  0.750  0.006  0.264  1.0
  O  O12  1  0.027  0.763  0.734  1.0
  O  O13  1  0.237  0.027  0.984  1.0
  O  O14  1  0.763  0.973  0.484  1.0
  O  O15  1  0.973  0.237  0.234  1.0
  F  F16  1  0.013  0.253  0.764  1.0
  F  F17  1  0.253  0.987  0.514  1.0
  F  F18  1  0.248  0.489  0.997  1.0
  F  F19  1  0.245  0.526  0.495  1.0
  F  F20  1  0.474  0.245  0.745  1.0
  F  F21  1  0.489  0.752  0.747  1.0
  F  F22  1  0.511  0.248  0.247  1.0
  F  F23  1  0.526  0.755  0.245  1.0
  F  F24  1  0.752  0.511  0.497  1.0
  F  F25  1  0.755  0.474  0.995  1.0
  F  F26  1  0.747  0.013  0.014  1.0
  F  F27  1  0.987  0.747  0.264  1.0
[/CIF]
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