The crystal structure described by Li5V4O12F crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one F(1) atom. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted corner-sharing LiO4F2 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one F(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one V(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one V(1), and one V(2) atom to form OLi2V2 tetrahedra that share corners with two equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with two equivalent F(1)Li6 octahedra and corners with four equivalent O(6)Li2V2 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li5V4O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.144
_cell_length_b   4.693
_cell_length_c   11.026
_cell_angle_alpha   65.308
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.938
_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  0.156  0.300  0.137  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.138  0.621  0.841  1.0
  Li  Li3  1  0.656  0.700  0.363  1.0
  Li  Li4  1  0.638  0.379  0.659  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.362  0.621  0.341  1.0
  Li  Li7  1  0.344  0.300  0.637  1.0
  Li  Li8  1  0.862  0.379  0.159  1.0
  Li  Li9  1  0.844  0.700  0.863  1.0
  V  V10  1  0.158  0.966  0.480  1.0
  V  V11  1  0.485  0.613  0.839  1.0
  V  V12  1  0.658  0.034  0.020  1.0
  V  V13  1  0.015  0.613  0.339  1.0
  V  V14  1  0.985  0.387  0.661  1.0
  V  V15  1  0.342  0.966  0.980  1.0
  V  V16  1  0.515  0.387  0.161  1.0
  V  V17  1  0.842  0.034  0.520  1.0
  O  O18  1  0.478  0.088  0.307  1.0
  O  O19  1  0.697  0.888  0.496  1.0
  O  O20  1  0.690  0.225  0.127  1.0
  O  O21  1  0.960  0.789  0.462  1.0
  O  O22  1  0.893  0.660  0.698  1.0
  O  O23  1  0.649  0.392  0.859  1.0
  O  O24  1  0.460  0.211  0.038  1.0
  O  O25  1  0.190  0.775  0.373  1.0
  O  O26  1  0.149  0.608  0.641  1.0
  O  O27  1  0.393  0.340  0.802  1.0
  O  O28  1  0.978  0.912  0.193  1.0
  O  O29  1  0.197  0.112  0.004  1.0
  O  O30  1  0.803  0.888  0.996  1.0
  O  O31  1  0.022  0.088  0.807  1.0
  O  O32  1  0.607  0.660  0.198  1.0
  O  O33  1  0.851  0.392  0.359  1.0
  O  O34  1  0.810  0.225  0.627  1.0
  O  O35  1  0.540  0.789  0.962  1.0
  O  O36  1  0.351  0.608  0.141  1.0
  O  O37  1  0.107  0.340  0.302  1.0
  O  O38  1  0.040  0.211  0.538  1.0
  O  O39  1  0.310  0.775  0.873  1.0
  O  O40  1  0.303  0.112  0.504  1.0
  O  O41  1  0.522  0.912  0.693  1.0
  F  F42  1  0.000  0.500  0.000  1.0
  F  F43  1  0.500  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Li5V4O12F crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one F(1) atom. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted corner-sharing LiO4F2 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one F(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one V(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one V(1), and one V(2) atom to form OLi2V2 tetrahedra that share corners with two equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with two equivalent F(1)Li6 octahedra and corners with four equivalent O(6)Li2V2 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li5V4O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.144
_cell_length_b   4.693
_cell_length_c   11.026
_cell_angle_alpha   65.308
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.938
_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  0.156  0.300  0.137  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.138  0.621  0.841  1.0
  Li  Li3  1  0.656  0.700  0.363  1.0
  Li  Li4  1  0.638  0.379  0.659  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.362  0.621  0.341  1.0
  Li  Li7  1  0.344  0.300  0.637  1.0
  Li  Li8  1  0.862  0.379  0.159  1.0
  Li  Li9  1  0.844  0.700  0.863  1.0
  V  V10  1  0.158  0.966  0.480  1.0
  V  V11  1  0.485  0.613  0.839  1.0
  V  V12  1  0.658  0.034  0.020  1.0
  V  V13  1  0.015  0.613  0.339  1.0
  V  V14  1  0.985  0.387  0.661  1.0
  V  V15  1  0.342  0.966  0.980  1.0
  V  V16  1  0.515  0.387  0.161  1.0
  V  V17  1  0.842  0.034  0.520  1.0
  O  O18  1  0.478  0.088  0.307  1.0
  O  O19  1  0.697  0.888  0.496  1.0
  O  O20  1  0.690  0.225  0.127  1.0
  O  O21  1  0.960  0.789  0.462  1.0
  O  O22  1  0.893  0.660  0.698  1.0
  O  O23  1  0.649  0.392  0.859  1.0
  O  O24  1  0.460  0.211  0.038  1.0
  O  O25  1  0.190  0.775  0.373  1.0
  O  O26  1  0.149  0.608  0.641  1.0
  O  O27  1  0.393  0.340  0.802  1.0
  O  O28  1  0.978  0.912  0.193  1.0
  O  O29  1  0.197  0.112  0.004  1.0
  O  O30  1  0.803  0.888  0.996  1.0
  O  O31  1  0.022  0.088  0.807  1.0
  O  O32  1  0.607  0.660  0.198  1.0
  O  O33  1  0.851  0.392  0.359  1.0
  O  O34  1  0.810  0.225  0.627  1.0
  O  O35  1  0.540  0.789  0.962  1.0
  O  O36  1  0.351  0.608  0.141  1.0
  O  O37  1  0.107  0.340  0.302  1.0
  O  O38  1  0.040  0.211  0.538  1.0
  O  O39  1  0.310  0.775  0.873  1.0
  O  O40  1  0.303  0.112  0.504  1.0
  O  O41  1  0.522  0.912  0.693  1.0
  F  F42  1  0.000  0.500  0.000  1.0
  F  F43  1  0.500  0.500  0.500  1.0
[/CIF]
.