The compound described by Li2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), and two equivalent F(4) atoms to form LiOF3 trigonal pyramids that share corners with four equivalent V(1)OF5 octahedra and corners with two equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-64°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(1), one F(2), and two equivalent F(3) atoms. V(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted VOF5 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   7.203
_cell_length_c   9.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.039
_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  0.499  0.701  0.280  1.0
  Li  Li1  1  0.034  0.875  0.428  1.0
  Li  Li2  1  0.466  0.125  0.928  1.0
  Li  Li3  1  0.001  0.299  0.780  1.0
  Li  Li4  1  0.501  0.201  0.220  1.0
  Li  Li5  1  0.966  0.375  0.072  1.0
  Li  Li6  1  0.534  0.625  0.572  1.0
  Li  Li7  1  0.999  0.799  0.720  1.0
  V  V8  1  0.973  0.948  0.052  1.0
  V  V9  1  0.527  0.052  0.552  1.0
  V  V10  1  0.027  0.448  0.448  1.0
  V  V11  1  0.473  0.552  0.948  1.0
  O  O12  1  0.753  0.900  0.579  1.0
  O  O13  1  0.747  0.100  0.079  1.0
  O  O14  1  0.247  0.400  0.921  1.0
  O  O15  1  0.253  0.600  0.421  1.0
  F  F16  1  0.273  0.766  0.002  1.0
  F  F17  1  0.773  0.734  0.998  1.0
  F  F18  1  0.006  0.852  0.235  1.0
  F  F19  1  0.249  0.890  0.589  1.0
  F  F20  1  0.486  0.989  0.352  1.0
  F  F21  1  0.014  0.011  0.852  1.0
  F  F22  1  0.251  0.110  0.089  1.0
  F  F23  1  0.494  0.148  0.735  1.0
  F  F24  1  0.227  0.234  0.502  1.0
  F  F25  1  0.727  0.266  0.498  1.0
  F  F26  1  0.994  0.352  0.265  1.0
  F  F27  1  0.751  0.390  0.911  1.0
  F  F28  1  0.514  0.489  0.148  1.0
  F  F29  1  0.986  0.511  0.648  1.0
  F  F30  1  0.749  0.610  0.411  1.0
  F  F31  1  0.506  0.648  0.765  1.0
[/CIF]
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The compound described by Li2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), and two equivalent F(4) atoms to form LiOF3 trigonal pyramids that share corners with four equivalent V(1)OF5 octahedra and corners with two equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-64°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(1), one F(2), and two equivalent F(3) atoms. V(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted VOF5 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   7.203
_cell_length_c   9.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.039
_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  0.499  0.701  0.280  1.0
  Li  Li1  1  0.034  0.875  0.428  1.0
  Li  Li2  1  0.466  0.125  0.928  1.0
  Li  Li3  1  0.001  0.299  0.780  1.0
  Li  Li4  1  0.501  0.201  0.220  1.0
  Li  Li5  1  0.966  0.375  0.072  1.0
  Li  Li6  1  0.534  0.625  0.572  1.0
  Li  Li7  1  0.999  0.799  0.720  1.0
  V  V8  1  0.973  0.948  0.052  1.0
  V  V9  1  0.527  0.052  0.552  1.0
  V  V10  1  0.027  0.448  0.448  1.0
  V  V11  1  0.473  0.552  0.948  1.0
  O  O12  1  0.753  0.900  0.579  1.0
  O  O13  1  0.747  0.100  0.079  1.0
  O  O14  1  0.247  0.400  0.921  1.0
  O  O15  1  0.253  0.600  0.421  1.0
  F  F16  1  0.273  0.766  0.002  1.0
  F  F17  1  0.773  0.734  0.998  1.0
  F  F18  1  0.006  0.852  0.235  1.0
  F  F19  1  0.249  0.890  0.589  1.0
  F  F20  1  0.486  0.989  0.352  1.0
  F  F21  1  0.014  0.011  0.852  1.0
  F  F22  1  0.251  0.110  0.089  1.0
  F  F23  1  0.494  0.148  0.735  1.0
  F  F24  1  0.227  0.234  0.502  1.0
  F  F25  1  0.727  0.266  0.498  1.0
  F  F26  1  0.994  0.352  0.265  1.0
  F  F27  1  0.751  0.390  0.911  1.0
  F  F28  1  0.514  0.489  0.148  1.0
  F  F29  1  0.986  0.511  0.648  1.0
  F  F30  1  0.749  0.610  0.411  1.0
  F  F31  1  0.506  0.648  0.765  1.0
[/CIF]
.