The material structure described by Li3V2O6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.039
_cell_length_b   5.039
_cell_length_c   5.095
_cell_angle_alpha   79.660
_cell_angle_beta   79.660
_cell_angle_gamma   119.288
_symmetry_Int_Tables_number   1
_cell_volume   105.470
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Li  Li1  1  0.346  0.654  0.000  1.0
  Li  Li2  1  0.654  0.346  0.000  1.0
  V  V3  1  0.166  0.834  0.500  1.0
  V  V4  1  0.834  0.166  0.500  1.0
  O  O5  1  0.802  0.802  0.733  1.0
  O  O6  1  0.198  0.198  0.267  1.0
  O  O7  1  0.575  0.962  0.274  1.0
  O  O8  1  0.038  0.425  0.726  1.0
  O  O9  1  0.962  0.575  0.274  1.0
  O  O10  1  0.425  0.038  0.726  1.0
[/CIF]
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The material structure described by Li3V2O6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OLi3V2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.039
_cell_length_b   5.039
_cell_length_c   5.095
_cell_angle_alpha   79.660
_cell_angle_beta   79.660
_cell_angle_gamma   119.288
_symmetry_Int_Tables_number   1
_cell_volume   105.470
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Li  Li1  1  0.346  0.654  0.000  1.0
  Li  Li2  1  0.654  0.346  0.000  1.0
  V  V3  1  0.166  0.834  0.500  1.0
  V  V4  1  0.834  0.166  0.500  1.0
  O  O5  1  0.802  0.802  0.733  1.0
  O  O6  1  0.198  0.198  0.267  1.0
  O  O7  1  0.575  0.962  0.274  1.0
  O  O8  1  0.038  0.425  0.726  1.0
  O  O9  1  0.962  0.575  0.274  1.0
  O  O10  1  0.425  0.038  0.726  1.0
[/CIF]
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