The crystal structure described by LiV2O5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), and three equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-47°. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one V(2) atom to form distorted OLi2V2 tetrahedra that share corners with two equivalent O(1)Li2V2 tetrahedra,  a cornercorner with one O(4)LiV3 trigonal pyramid, and edges with two equivalent O(4)LiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one V(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted OLiV3 trigonal pyramids that share  a cornercorner with one O(1)Li2V2 tetrahedra, corners with two equivalent O(4)LiV3 trigonal pyramids, edges with two equivalent O(1)Li2V2 tetrahedra, and edges with two equivalent O(4)LiV3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. is represented by the CIF file [CIF]
data_LiV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.642
_cell_length_b   9.891
_cell_length_c   11.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.545
_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  0.250  0.177  0.778  1.0
  Li  Li1  1  0.750  0.823  0.222  1.0
  Li  Li2  1  0.750  0.323  0.278  1.0
  Li  Li3  1  0.250  0.677  0.722  1.0
  V  V4  1  0.250  0.377  0.504  1.0
  V  V5  1  0.750  0.623  0.496  1.0
  V  V6  1  0.750  0.123  0.004  1.0
  V  V7  1  0.250  0.877  0.996  1.0
  V  V8  1  0.250  0.067  0.403  1.0
  V  V9  1  0.750  0.933  0.597  1.0
  V  V10  1  0.750  0.433  0.903  1.0
  V  V11  1  0.250  0.567  0.097  1.0
  O  O12  1  0.250  0.241  0.369  1.0
  O  O13  1  0.750  0.759  0.631  1.0
  O  O14  1  0.750  0.259  0.869  1.0
  O  O15  1  0.250  0.741  0.131  1.0
  O  O16  1  0.250  0.481  0.223  1.0
  O  O17  1  0.750  0.519  0.777  1.0
  O  O18  1  0.750  0.019  0.723  1.0
  O  O19  1  0.250  0.981  0.277  1.0
  O  O20  1  0.250  0.281  0.627  1.0
  O  O21  1  0.750  0.719  0.373  1.0
  O  O22  1  0.750  0.219  0.127  1.0
  O  O23  1  0.250  0.781  0.873  1.0
  O  O24  1  0.250  0.572  0.549  1.0
  O  O25  1  0.750  0.428  0.451  1.0
  O  O26  1  0.750  0.928  0.049  1.0
  O  O27  1  0.250  0.072  0.951  1.0
  O  O28  1  0.250  0.441  0.956  1.0
  O  O29  1  0.750  0.559  0.044  1.0
  O  O30  1  0.750  0.059  0.456  1.0
  O  O31  1  0.250  0.941  0.544  1.0
[/CIF]
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The crystal structure described by LiV2O5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), and three equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-47°. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one V(2) atom to form distorted OLi2V2 tetrahedra that share corners with two equivalent O(1)Li2V2 tetrahedra,  a cornercorner with one O(4)LiV3 trigonal pyramid, and edges with two equivalent O(4)LiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one V(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted OLiV3 trigonal pyramids that share  a cornercorner with one O(1)Li2V2 tetrahedra, corners with two equivalent O(4)LiV3 trigonal pyramids, edges with two equivalent O(1)Li2V2 tetrahedra, and edges with two equivalent O(4)LiV3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. is represented by the CIF file [CIF]
data_LiV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.642
_cell_length_b   9.891
_cell_length_c   11.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.545
_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  0.250  0.177  0.778  1.0
  Li  Li1  1  0.750  0.823  0.222  1.0
  Li  Li2  1  0.750  0.323  0.278  1.0
  Li  Li3  1  0.250  0.677  0.722  1.0
  V  V4  1  0.250  0.377  0.504  1.0
  V  V5  1  0.750  0.623  0.496  1.0
  V  V6  1  0.750  0.123  0.004  1.0
  V  V7  1  0.250  0.877  0.996  1.0
  V  V8  1  0.250  0.067  0.403  1.0
  V  V9  1  0.750  0.933  0.597  1.0
  V  V10  1  0.750  0.433  0.903  1.0
  V  V11  1  0.250  0.567  0.097  1.0
  O  O12  1  0.250  0.241  0.369  1.0
  O  O13  1  0.750  0.759  0.631  1.0
  O  O14  1  0.750  0.259  0.869  1.0
  O  O15  1  0.250  0.741  0.131  1.0
  O  O16  1  0.250  0.481  0.223  1.0
  O  O17  1  0.750  0.519  0.777  1.0
  O  O18  1  0.750  0.019  0.723  1.0
  O  O19  1  0.250  0.981  0.277  1.0
  O  O20  1  0.250  0.281  0.627  1.0
  O  O21  1  0.750  0.719  0.373  1.0
  O  O22  1  0.750  0.219  0.127  1.0
  O  O23  1  0.250  0.781  0.873  1.0
  O  O24  1  0.250  0.572  0.549  1.0
  O  O25  1  0.750  0.428  0.451  1.0
  O  O26  1  0.750  0.928  0.049  1.0
  O  O27  1  0.250  0.072  0.951  1.0
  O  O28  1  0.250  0.441  0.956  1.0
  O  O29  1  0.750  0.559  0.044  1.0
  O  O30  1  0.750  0.059  0.456  1.0
  O  O31  1  0.250  0.941  0.544  1.0
[/CIF]
.