The material structure described by LiV2O5 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(8), two equivalent O(2), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(10) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(2)O5 trigonal bipyramid, corners with two equivalent V(3)O5 trigonal bipyramids, corners with two equivalent V(4)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent V(3)O5 trigonal bipyramids. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(6), one O(9), and two equivalent O(8) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one V(2)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent V(4)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(3), one O(7), one O(9), and two equivalent O(5) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent V(2)O5 trigonal bipyramids, and edges with two equivalent V(3)O5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(10), one O(5), and two equivalent O(7) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent V(3)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent V(2)O5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(10), one O(4), one O(8), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one V(3)O5 trigonal bipyramid, corners with two equivalent V(4)O5 trigonal bipyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one V(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one V(1) and two equivalent V(4) atoms. In the seventh O site, O(7) is bonded to one Li(2), one V(2), and two equivalent V(3) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.568
_cell_length_b   4.914
_cell_length_c   11.607
_cell_angle_alpha   90.062
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.478
_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  0.000  0.678  0.689  1.0
  Li  Li1  1  0.500  0.322  0.190  1.0
  V  V2  1  0.500  0.138  0.601  1.0
  V  V3  1  0.500  0.071  0.899  1.0
  V  V4  1  0.000  0.861  0.101  1.0
  V  V5  1  0.000  0.928  0.399  1.0
  O  O6  1  0.000  0.528  0.131  1.0
  O  O7  1  0.500  0.472  0.630  1.0
  O  O8  1  0.500  0.401  0.893  1.0
  O  O9  1  1.000  0.599  0.392  1.0
  O  O10  1  0.000  0.950  0.931  1.0
  O  O11  1  0.500  0.049  0.431  1.0
  O  O12  1  0.500  0.007  0.075  1.0
  O  O13  1  0.000  0.993  0.575  1.0
  O  O14  1  0.500  0.965  0.753  1.0
  O  O15  1  0.000  0.036  0.253  1.0
[/CIF]
.
The material structure described by LiV2O5 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(8), two equivalent O(2), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(10) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(2)O5 trigonal bipyramid, corners with two equivalent V(3)O5 trigonal bipyramids, corners with two equivalent V(4)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent V(3)O5 trigonal bipyramids. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(6), one O(9), and two equivalent O(8) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one V(2)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent V(4)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(3), one O(7), one O(9), and two equivalent O(5) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent V(2)O5 trigonal bipyramids, and edges with two equivalent V(3)O5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(10), one O(5), and two equivalent O(7) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent V(3)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent V(2)O5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(10), one O(4), one O(8), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one V(3)O5 trigonal bipyramid, corners with two equivalent V(4)O5 trigonal bipyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one V(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one V(1) and two equivalent V(4) atoms. In the seventh O site, O(7) is bonded to one Li(2), one V(2), and two equivalent V(3) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.568
_cell_length_b   4.914
_cell_length_c   11.607
_cell_angle_alpha   90.062
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.478
_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  0.000  0.678  0.689  1.0
  Li  Li1  1  0.500  0.322  0.190  1.0
  V  V2  1  0.500  0.138  0.601  1.0
  V  V3  1  0.500  0.071  0.899  1.0
  V  V4  1  0.000  0.861  0.101  1.0
  V  V5  1  0.000  0.928  0.399  1.0
  O  O6  1  0.000  0.528  0.131  1.0
  O  O7  1  0.500  0.472  0.630  1.0
  O  O8  1  0.500  0.401  0.893  1.0
  O  O9  1  1.000  0.599  0.392  1.0
  O  O10  1  0.000  0.950  0.931  1.0
  O  O11  1  0.500  0.049  0.431  1.0
  O  O12  1  0.500  0.007  0.075  1.0
  O  O13  1  0.000  0.993  0.575  1.0
  O  O14  1  0.500  0.965  0.753  1.0
  O  O15  1  0.000  0.036  0.253  1.0
[/CIF]
.