The material described by Li2V3O6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second V site, V(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(1)Li3V3 octahedra, corners with four equivalent O(3)Li2V3 square pyramids,  a cornercorner with one O(2)LiV3 trigonal pyramid, edges with four equivalent O(1)Li3V3 octahedra, edges with four equivalent O(3)Li2V3 square pyramids, and edges with four equivalent O(2)LiV3 trigonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(1)Li3V3 octahedra, corners with five equivalent O(3)Li2V3 square pyramids, corners with four equivalent O(2)LiV3 trigonal pyramids, edges with four equivalent O(1)Li3V3 octahedra, and  an edgeedge with one O(2)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(1)Li3V3 octahedra, corners with five equivalent O(2)LiV3 trigonal pyramids, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 6-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.003
_cell_length_b   6.117
_cell_length_c   6.585
_cell_angle_alpha   103.771
_cell_angle_beta   103.115
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   114.181
_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  0.005  0.019  0.013  1.0
  Li  Li1  1  0.328  0.648  0.654  1.0
  O  O2  1  0.511  0.734  0.025  1.0
  O  O3  1  0.822  0.932  0.641  1.0
  O  O4  1  0.169  0.048  0.334  1.0
  O  O5  1  0.165  0.619  0.333  1.0
  O  O6  1  0.844  0.417  0.691  1.0
  O  O7  1  0.489  0.250  0.976  1.0
  V  V8  1  0.667  0.833  0.333  1.0
  V  V9  1  0.006  0.484  0.015  1.0
  V  V10  1  0.327  0.182  0.652  1.0
[/CIF]
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The material described by Li2V3O6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second V site, V(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(1)Li3V3 octahedra, corners with four equivalent O(3)Li2V3 square pyramids,  a cornercorner with one O(2)LiV3 trigonal pyramid, edges with four equivalent O(1)Li3V3 octahedra, edges with four equivalent O(3)Li2V3 square pyramids, and edges with four equivalent O(2)LiV3 trigonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(1)Li3V3 octahedra, corners with five equivalent O(3)Li2V3 square pyramids, corners with four equivalent O(2)LiV3 trigonal pyramids, edges with four equivalent O(1)Li3V3 octahedra, and  an edgeedge with one O(2)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(1)Li3V3 octahedra, corners with five equivalent O(2)LiV3 trigonal pyramids, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 6-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.003
_cell_length_b   6.117
_cell_length_c   6.585
_cell_angle_alpha   103.771
_cell_angle_beta   103.115
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   114.181
_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  0.005  0.019  0.013  1.0
  Li  Li1  1  0.328  0.648  0.654  1.0
  O  O2  1  0.511  0.734  0.025  1.0
  O  O3  1  0.822  0.932  0.641  1.0
  O  O4  1  0.169  0.048  0.334  1.0
  O  O5  1  0.165  0.619  0.333  1.0
  O  O6  1  0.844  0.417  0.691  1.0
  O  O7  1  0.489  0.250  0.976  1.0
  V  V8  1  0.667  0.833  0.333  1.0
  V  V9  1  0.006  0.484  0.015  1.0
  V  V10  1  0.327  0.182  0.652  1.0
[/CIF]
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