The crystal structure described by Li2V3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.169
_cell_length_c   5.203
_cell_angle_alpha   81.247
_cell_angle_beta   72.164
_cell_angle_gamma   60.209
_symmetry_Int_Tables_number   1
_cell_volume   114.113
_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  0.668  0.663  0.000  1.0
  Li  Li1  1  0.332  0.337  0.000  1.0
  O  O2  1  0.742  1.000  0.714  1.0
  O  O3  1  0.258  0.000  0.286  1.0
  O  O4  1  0.442  0.664  0.719  1.0
  O  O5  1  0.106  0.336  0.719  1.0
  O  O6  1  0.894  0.664  0.281  1.0
  O  O7  1  0.558  0.336  0.281  1.0
  V  V8  1  0.500  1.000  0.500  1.0
  V  V9  1  0.833  0.333  0.500  1.0
  V  V10  1  0.167  0.667  0.500  1.0
[/CIF]
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The crystal structure described by Li2V3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.169
_cell_length_c   5.203
_cell_angle_alpha   81.247
_cell_angle_beta   72.164
_cell_angle_gamma   60.209
_symmetry_Int_Tables_number   1
_cell_volume   114.113
_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  0.668  0.663  0.000  1.0
  Li  Li1  1  0.332  0.337  0.000  1.0
  O  O2  1  0.742  1.000  0.714  1.0
  O  O3  1  0.258  0.000  0.286  1.0
  O  O4  1  0.442  0.664  0.719  1.0
  O  O5  1  0.106  0.336  0.719  1.0
  O  O6  1  0.894  0.664  0.281  1.0
  O  O7  1  0.558  0.336  0.281  1.0
  V  V8  1  0.500  1.000  0.500  1.0
  V  V9  1  0.833  0.333  0.500  1.0
  V  V10  1  0.167  0.667  0.500  1.0
[/CIF]
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