The structure described by Li2V3O6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(5), and one V(6) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(4) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), one V(4), and one V(6) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(5) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), one V(4), and one V(6) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), one V(3), and one V(5) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. is represented by the CIF file [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   6.741
_cell_length_c   6.741
_cell_angle_alpha   96.225
_cell_angle_beta   82.763
_cell_angle_gamma   97.236
_symmetry_Int_Tables_number   1
_cell_volume   227.695
_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  0.989  0.666  0.670  1.0
  Li  Li1  1  0.511  0.170  0.166  1.0
  Li  Li2  1  0.989  0.330  0.334  1.0
  Li  Li3  1  0.511  0.834  0.830  1.0
  V  V4  1  0.750  0.251  0.751  1.0
  V  V5  1  0.250  0.751  0.251  1.0
  V  V6  1  0.750  0.915  0.415  1.0
  V  V7  1  0.750  0.583  0.083  1.0
  V  V8  1  0.250  0.089  0.589  1.0
  V  V9  1  0.250  0.412  0.912  1.0
  O  O10  1  0.385  0.139  0.862  1.0
  O  O11  1  0.885  0.641  0.357  1.0
  O  O12  1  0.615  0.857  0.141  1.0
  O  O13  1  0.115  0.362  0.639  1.0
  O  O14  1  0.870  0.314  0.037  1.0
  O  O15  1  0.395  0.815  0.527  1.0
  O  O16  1  0.397  0.474  0.185  1.0
  O  O17  1  0.867  0.964  0.684  1.0
  O  O18  1  0.630  0.537  0.814  1.0
  O  O19  1  0.105  0.027  0.315  1.0
  O  O20  1  0.103  0.685  0.974  1.0
  O  O21  1  0.633  0.184  0.464  1.0
[/CIF]
.
The structure described by Li2V3O6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(5), and one V(6) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(4) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), one V(4), and one V(6) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(5) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), one V(4), and one V(6) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), one V(3), and one V(5) atom to form a mixture of edge and corner-sharing OLi2V3 square pyramids. is represented by the CIF file [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   6.741
_cell_length_c   6.741
_cell_angle_alpha   96.225
_cell_angle_beta   82.763
_cell_angle_gamma   97.236
_symmetry_Int_Tables_number   1
_cell_volume   227.695
_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  0.989  0.666  0.670  1.0
  Li  Li1  1  0.511  0.170  0.166  1.0
  Li  Li2  1  0.989  0.330  0.334  1.0
  Li  Li3  1  0.511  0.834  0.830  1.0
  V  V4  1  0.750  0.251  0.751  1.0
  V  V5  1  0.250  0.751  0.251  1.0
  V  V6  1  0.750  0.915  0.415  1.0
  V  V7  1  0.750  0.583  0.083  1.0
  V  V8  1  0.250  0.089  0.589  1.0
  V  V9  1  0.250  0.412  0.912  1.0
  O  O10  1  0.385  0.139  0.862  1.0
  O  O11  1  0.885  0.641  0.357  1.0
  O  O12  1  0.615  0.857  0.141  1.0
  O  O13  1  0.115  0.362  0.639  1.0
  O  O14  1  0.870  0.314  0.037  1.0
  O  O15  1  0.395  0.815  0.527  1.0
  O  O16  1  0.397  0.474  0.185  1.0
  O  O17  1  0.867  0.964  0.684  1.0
  O  O18  1  0.630  0.537  0.814  1.0
  O  O19  1  0.105  0.027  0.315  1.0
  O  O20  1  0.103  0.685  0.974  1.0
  O  O21  1  0.633  0.184  0.464  1.0
[/CIF]
.