The material described by LiV2O5F crystallizes in the orthorhombic P2_12_12 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. 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 LiO4F2 octahedra that share corners with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(4), and one F(1) atom to form distorted VO5F octahedra that share corners with two equivalent Li(2)O4F2 octahedra and corners with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(2) atoms. F(1) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one V(1) atom. is represented by the CIF card [CIF]
data_LiV2O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.986
_cell_length_b   5.637
_cell_length_c   14.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   395.403
_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  0.500  0.950  0.000  1.0
  Li  Li1  1  0.000  0.571  0.000  1.0
  Li  Li2  1  0.000  0.050  0.500  1.0
  Li  Li3  1  0.500  0.429  0.500  1.0
  V  V4  1  0.480  0.392  0.828  1.0
  V  V5  1  0.945  0.065  0.843  1.0
  V  V6  1  0.445  0.935  0.657  1.0
  V  V7  1  0.980  0.608  0.672  1.0
  V  V8  1  0.555  0.935  0.343  1.0
  V  V9  1  0.020  0.608  0.328  1.0
  V  V10  1  0.055  0.065  0.157  1.0
  V  V11  1  0.520  0.392  0.172  1.0
  O  O12  1  0.813  0.866  0.916  1.0
  O  O13  1  0.756  0.342  0.900  1.0
  O  O14  1  0.247  0.138  0.896  1.0
  O  O15  1  0.095  0.394  0.750  1.0
  O  O16  1  0.588  0.121  0.757  1.0
  O  O17  1  0.088  0.879  0.743  1.0
  O  O18  1  0.595  0.606  0.750  1.0
  O  O19  1  0.747  0.862  0.604  1.0
  O  O20  1  0.256  0.658  0.600  1.0
  O  O21  1  0.313  0.134  0.584  1.0
  O  O22  1  0.687  0.134  0.416  1.0
  O  O23  1  0.253  0.862  0.396  1.0
  O  O24  1  0.744  0.658  0.400  1.0
  O  O25  1  0.912  0.879  0.257  1.0
  O  O26  1  0.405  0.606  0.250  1.0
  O  O27  1  0.412  0.121  0.243  1.0
  O  O28  1  0.905  0.394  0.250  1.0
  O  O29  1  0.753  0.138  0.104  1.0
  O  O30  1  0.244  0.342  0.100  1.0
  O  O31  1  0.187  0.866  0.084  1.0
  F  F32  1  0.302  0.594  0.912  1.0
  F  F33  1  0.802  0.406  0.588  1.0
  F  F34  1  0.198  0.406  0.412  1.0
  F  F35  1  0.698  0.594  0.088  1.0
[/CIF]
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The material described by LiV2O5F crystallizes in the orthorhombic P2_12_12 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. 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 LiO4F2 octahedra that share corners with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(4), and one F(1) atom to form distorted VO5F octahedra that share corners with two equivalent Li(2)O4F2 octahedra and corners with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(2) atoms. F(1) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one V(1) atom. is represented by the CIF card [CIF]
data_LiV2O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.986
_cell_length_b   5.637
_cell_length_c   14.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   395.403
_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  0.500  0.950  0.000  1.0
  Li  Li1  1  0.000  0.571  0.000  1.0
  Li  Li2  1  0.000  0.050  0.500  1.0
  Li  Li3  1  0.500  0.429  0.500  1.0
  V  V4  1  0.480  0.392  0.828  1.0
  V  V5  1  0.945  0.065  0.843  1.0
  V  V6  1  0.445  0.935  0.657  1.0
  V  V7  1  0.980  0.608  0.672  1.0
  V  V8  1  0.555  0.935  0.343  1.0
  V  V9  1  0.020  0.608  0.328  1.0
  V  V10  1  0.055  0.065  0.157  1.0
  V  V11  1  0.520  0.392  0.172  1.0
  O  O12  1  0.813  0.866  0.916  1.0
  O  O13  1  0.756  0.342  0.900  1.0
  O  O14  1  0.247  0.138  0.896  1.0
  O  O15  1  0.095  0.394  0.750  1.0
  O  O16  1  0.588  0.121  0.757  1.0
  O  O17  1  0.088  0.879  0.743  1.0
  O  O18  1  0.595  0.606  0.750  1.0
  O  O19  1  0.747  0.862  0.604  1.0
  O  O20  1  0.256  0.658  0.600  1.0
  O  O21  1  0.313  0.134  0.584  1.0
  O  O22  1  0.687  0.134  0.416  1.0
  O  O23  1  0.253  0.862  0.396  1.0
  O  O24  1  0.744  0.658  0.400  1.0
  O  O25  1  0.912  0.879  0.257  1.0
  O  O26  1  0.405  0.606  0.250  1.0
  O  O27  1  0.412  0.121  0.243  1.0
  O  O28  1  0.905  0.394  0.250  1.0
  O  O29  1  0.753  0.138  0.104  1.0
  O  O30  1  0.244  0.342  0.100  1.0
  O  O31  1  0.187  0.866  0.084  1.0
  F  F32  1  0.302  0.594  0.912  1.0
  F  F33  1  0.802  0.406  0.588  1.0
  F  F34  1  0.198  0.406  0.412  1.0
  F  F35  1  0.698  0.594  0.088  1.0
[/CIF]
.