The material structure described by Li2Ti3VO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2V tetrahedra, corners with two equivalent O(4)LiTi3 tetrahedra,  a cornercorner with one O(3)LiTi3 trigonal pyramid, edges with two equivalent O(2)LiTi2V tetrahedra, and  an edgeedge with one O(3)LiTi3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent O(2)LiTi2V tetrahedra, corners with three equivalent O(4)LiTi3 tetrahedra, and edges with three equivalent O(2)LiTi2V tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ti(1) atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent O(2)LiTi2V tetrahedra and corners with three equivalent O(3)LiTi3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.948
_cell_length_b   5.948
_cell_length_c   9.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.633
_cell_formula_units_Z   2
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  0.333  0.667  0.892  1.0
  Li  Li1  1  0.000  0.000  0.999  1.0
  Li  Li2  1  0.000  0.000  0.499  1.0
  Li  Li3  1  0.667  0.333  0.392  1.0
  Ti  Ti4  1  0.168  0.832  0.215  1.0
  Ti  Ti5  1  0.168  0.336  0.215  1.0
  Ti  Ti6  1  0.664  0.832  0.215  1.0
  Ti  Ti7  1  0.336  0.168  0.715  1.0
  Ti  Ti8  1  0.832  0.664  0.715  1.0
  Ti  Ti9  1  0.832  0.168  0.715  1.0
  V  V10  1  0.333  0.667  0.486  1.0
  V  V11  1  0.667  0.333  0.986  1.0
  O  O12  1  0.158  0.842  0.607  1.0
  O  O13  1  0.035  0.518  0.329  1.0
  O  O14  1  0.333  0.667  0.106  1.0
  O  O15  1  0.000  0.000  0.315  1.0
  O  O16  1  0.000  0.000  0.815  1.0
  O  O17  1  0.158  0.316  0.607  1.0
  O  O18  1  0.482  0.965  0.329  1.0
  O  O19  1  0.482  0.518  0.329  1.0
  O  O20  1  0.316  0.158  0.107  1.0
  O  O21  1  0.684  0.842  0.607  1.0
  O  O22  1  0.518  0.482  0.829  1.0
  O  O23  1  0.518  0.035  0.829  1.0
  O  O24  1  0.667  0.333  0.606  1.0
  O  O25  1  0.842  0.684  0.107  1.0
  O  O26  1  0.965  0.482  0.829  1.0
  O  O27  1  0.842  0.158  0.107  1.0
[/CIF]
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The material structure described by Li2Ti3VO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2V tetrahedra, corners with two equivalent O(4)LiTi3 tetrahedra,  a cornercorner with one O(3)LiTi3 trigonal pyramid, edges with two equivalent O(2)LiTi2V tetrahedra, and  an edgeedge with one O(3)LiTi3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent O(2)LiTi2V tetrahedra, corners with three equivalent O(4)LiTi3 tetrahedra, and edges with three equivalent O(2)LiTi2V tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ti(1) atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent O(2)LiTi2V tetrahedra and corners with three equivalent O(3)LiTi3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.948
_cell_length_b   5.948
_cell_length_c   9.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.633
_cell_formula_units_Z   2
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  0.333  0.667  0.892  1.0
  Li  Li1  1  0.000  0.000  0.999  1.0
  Li  Li2  1  0.000  0.000  0.499  1.0
  Li  Li3  1  0.667  0.333  0.392  1.0
  Ti  Ti4  1  0.168  0.832  0.215  1.0
  Ti  Ti5  1  0.168  0.336  0.215  1.0
  Ti  Ti6  1  0.664  0.832  0.215  1.0
  Ti  Ti7  1  0.336  0.168  0.715  1.0
  Ti  Ti8  1  0.832  0.664  0.715  1.0
  Ti  Ti9  1  0.832  0.168  0.715  1.0
  V  V10  1  0.333  0.667  0.486  1.0
  V  V11  1  0.667  0.333  0.986  1.0
  O  O12  1  0.158  0.842  0.607  1.0
  O  O13  1  0.035  0.518  0.329  1.0
  O  O14  1  0.333  0.667  0.106  1.0
  O  O15  1  0.000  0.000  0.315  1.0
  O  O16  1  0.000  0.000  0.815  1.0
  O  O17  1  0.158  0.316  0.607  1.0
  O  O18  1  0.482  0.965  0.329  1.0
  O  O19  1  0.482  0.518  0.329  1.0
  O  O20  1  0.316  0.158  0.107  1.0
  O  O21  1  0.684  0.842  0.607  1.0
  O  O22  1  0.518  0.482  0.829  1.0
  O  O23  1  0.518  0.035  0.829  1.0
  O  O24  1  0.667  0.333  0.606  1.0
  O  O25  1  0.842  0.684  0.107  1.0
  O  O26  1  0.965  0.482  0.829  1.0
  O  O27  1  0.842  0.158  0.107  1.0
[/CIF]
.