The material structure described by LiTi2VO6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. Ti(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OLi2TiV2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiTi2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.003
_cell_length_b   6.013
_cell_length_c   6.552
_cell_angle_alpha   102.042
_cell_angle_beta   103.240
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   112.489
_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  0.667  0.833  0.333  1.0
  O  O1  1  0.185  0.569  0.371  1.0
  O  O2  1  0.148  0.098  0.296  1.0
  O  O3  1  0.839  0.872  0.677  1.0
  O  O4  1  0.495  0.795  0.989  1.0
  O  O5  1  0.835  0.434  0.671  1.0
  O  O6  1  0.498  0.233  0.996  1.0
  Ti  Ti7  1  0.985  0.032  0.969  1.0
  Ti  Ti8  1  0.349  0.634  0.697  1.0
  V  V9  1  0.667  0.333  0.333  1.0
[/CIF]
.
The material structure described by LiTi2VO6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. Ti(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OLi2TiV2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiTi2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.003
_cell_length_b   6.013
_cell_length_c   6.552
_cell_angle_alpha   102.042
_cell_angle_beta   103.240
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   112.489
_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  0.667  0.833  0.333  1.0
  O  O1  1  0.185  0.569  0.371  1.0
  O  O2  1  0.148  0.098  0.296  1.0
  O  O3  1  0.839  0.872  0.677  1.0
  O  O4  1  0.495  0.795  0.989  1.0
  O  O5  1  0.835  0.434  0.671  1.0
  O  O6  1  0.498  0.233  0.996  1.0
  Ti  Ti7  1  0.985  0.032  0.969  1.0
  Ti  Ti8  1  0.349  0.634  0.697  1.0
  V  V9  1  0.667  0.333  0.333  1.0
[/CIF]
.