The material structure described by Li2Ti3VO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. V(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   5.988
_cell_length_c   6.009
_cell_angle_alpha   60.144
_cell_angle_beta   60.120
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   152.668
_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  0.878  0.878  0.365  1.0
  Li  Li1  1  0.122  0.122  0.635  1.0
  O  O2  1  0.738  0.738  0.785  1.0
  O  O3  1  0.262  0.262  0.215  1.0
  O  O4  1  0.746  0.288  0.221  1.0
  O  O5  1  0.288  0.746  0.221  1.0
  O  O6  1  0.745  0.746  0.221  1.0
  O  O7  1  0.255  0.254  0.779  1.0
  O  O8  1  0.712  0.254  0.779  1.0
  O  O9  1  0.254  0.712  0.779  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.000  0.500  1.000  1.0
  Ti  Ti12  1  0.500  1.000  1.000  1.0
  V  V13  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Li2Ti3VO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. V(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   5.988
_cell_length_c   6.009
_cell_angle_alpha   60.144
_cell_angle_beta   60.120
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   152.668
_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  0.878  0.878  0.365  1.0
  Li  Li1  1  0.122  0.122  0.635  1.0
  O  O2  1  0.738  0.738  0.785  1.0
  O  O3  1  0.262  0.262  0.215  1.0
  O  O4  1  0.746  0.288  0.221  1.0
  O  O5  1  0.288  0.746  0.221  1.0
  O  O6  1  0.745  0.746  0.221  1.0
  O  O7  1  0.255  0.254  0.779  1.0
  O  O8  1  0.712  0.254  0.779  1.0
  O  O9  1  0.254  0.712  0.779  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.000  0.500  1.000  1.0
  Ti  Ti12  1  0.500  1.000  1.000  1.0
  V  V13  1  0.500  0.500  0.500  1.0
[/CIF]
.