The material structure described by Li2Ti3VO8 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(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(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(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), two equivalent Ti(2), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one V(1) atom to form a mixture of corner and edge-sharing OLi2Ti2V square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.961
_cell_length_b   5.978
_cell_length_c   6.058
_cell_angle_alpha   119.402
_cell_angle_beta   90.009
_cell_angle_gamma   119.877
_symmetry_Int_Tables_number   1
_cell_volume   154.270
_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  0.500  1.000  0.500  1.0
  Li  Li1  1  1.000  1.000  0.500  1.0
  O  O2  1  0.263  0.527  0.791  1.0
  O  O3  1  0.737  0.473  0.209  1.0
  O  O4  1  0.753  0.506  0.794  1.0
  O  O5  1  0.247  0.494  0.206  1.0
  O  O6  1  0.282  0.038  0.784  1.0
  O  O7  1  0.756  0.038  0.784  1.0
  O  O8  1  0.244  0.962  0.216  1.0
  O  O9  1  0.718  0.962  0.216  1.0
  Ti  Ti10  1  0.500  0.000  0.000  1.0
  Ti  Ti11  1  0.000  0.500  1.000  1.0
  Ti  Ti12  1  0.500  0.500  1.000  1.0
  V  V13  1  0.000  1.000  0.000  1.0
[/CIF]
.
The material structure described by Li2Ti3VO8 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(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(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(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), two equivalent Ti(2), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one V(1) atom to form a mixture of corner and edge-sharing OLi2Ti2V square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.961
_cell_length_b   5.978
_cell_length_c   6.058
_cell_angle_alpha   119.402
_cell_angle_beta   90.009
_cell_angle_gamma   119.877
_symmetry_Int_Tables_number   1
_cell_volume   154.270
_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  0.500  1.000  0.500  1.0
  Li  Li1  1  1.000  1.000  0.500  1.0
  O  O2  1  0.263  0.527  0.791  1.0
  O  O3  1  0.737  0.473  0.209  1.0
  O  O4  1  0.753  0.506  0.794  1.0
  O  O5  1  0.247  0.494  0.206  1.0
  O  O6  1  0.282  0.038  0.784  1.0
  O  O7  1  0.756  0.038  0.784  1.0
  O  O8  1  0.244  0.962  0.216  1.0
  O  O9  1  0.718  0.962  0.216  1.0
  Ti  Ti10  1  0.500  0.000  0.000  1.0
  Ti  Ti11  1  0.000  0.500  1.000  1.0
  Ti  Ti12  1  0.500  0.500  1.000  1.0
  V  V13  1  0.000  1.000  0.000  1.0
[/CIF]
.