The material described by Li2Ti3NbO8 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 Nb(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. 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 Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 Nb(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Nb(1) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(2)LiTi2Nb tetrahedra, corners with two equivalent O(4)LiTi3 tetrahedra, and edges with two equivalent O(2)LiTi2Nb tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 tetrahedra. is represented by the CIF file [CIF]
data_Li2Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.969
_cell_length_b   5.969
_cell_length_c   9.847
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   303.794
_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  0.898  1.0
  Li  Li1  1  0.000  0.000  0.994  1.0
  Li  Li2  1  0.000  0.000  0.494  1.0
  Li  Li3  1  0.667  0.333  0.398  1.0
  Ti  Ti4  1  0.660  0.830  0.216  1.0
  Ti  Ti5  1  0.340  0.170  0.716  1.0
  Ti  Ti6  1  0.830  0.170  0.716  1.0
  Ti  Ti7  1  0.170  0.830  0.216  1.0
  Ti  Ti8  1  0.170  0.340  0.216  1.0
  Ti  Ti9  1  0.830  0.660  0.716  1.0
  Nb  Nb10  1  0.333  0.667  0.489  1.0
  Nb  Nb11  1  0.667  0.333  0.989  1.0
  O  O12  1  0.163  0.837  0.599  1.0
  O  O13  1  0.036  0.518  0.338  1.0
  O  O14  1  0.333  0.667  0.104  1.0
  O  O15  1  0.000  0.000  0.311  1.0
  O  O16  1  0.000  0.000  0.811  1.0
  O  O17  1  0.163  0.327  0.599  1.0
  O  O18  1  0.482  0.964  0.338  1.0
  O  O19  1  0.482  0.518  0.338  1.0
  O  O20  1  0.327  0.163  0.099  1.0
  O  O21  1  0.673  0.837  0.599  1.0
  O  O22  1  0.518  0.482  0.838  1.0
  O  O23  1  0.518  0.036  0.838  1.0
  O  O24  1  0.667  0.333  0.604  1.0
  O  O25  1  0.837  0.673  0.099  1.0
  O  O26  1  0.964  0.482  0.838  1.0
  O  O27  1  0.837  0.163  0.099  1.0
[/CIF]
.
The material described by Li2Ti3NbO8 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 Nb(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. 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 Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 Nb(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Nb(1) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(2)LiTi2Nb tetrahedra, corners with two equivalent O(4)LiTi3 tetrahedra, and edges with two equivalent O(2)LiTi2Nb tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 tetrahedra. is represented by the CIF file [CIF]
data_Li2Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.969
_cell_length_b   5.969
_cell_length_c   9.847
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   303.794
_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  0.898  1.0
  Li  Li1  1  0.000  0.000  0.994  1.0
  Li  Li2  1  0.000  0.000  0.494  1.0
  Li  Li3  1  0.667  0.333  0.398  1.0
  Ti  Ti4  1  0.660  0.830  0.216  1.0
  Ti  Ti5  1  0.340  0.170  0.716  1.0
  Ti  Ti6  1  0.830  0.170  0.716  1.0
  Ti  Ti7  1  0.170  0.830  0.216  1.0
  Ti  Ti8  1  0.170  0.340  0.216  1.0
  Ti  Ti9  1  0.830  0.660  0.716  1.0
  Nb  Nb10  1  0.333  0.667  0.489  1.0
  Nb  Nb11  1  0.667  0.333  0.989  1.0
  O  O12  1  0.163  0.837  0.599  1.0
  O  O13  1  0.036  0.518  0.338  1.0
  O  O14  1  0.333  0.667  0.104  1.0
  O  O15  1  0.000  0.000  0.311  1.0
  O  O16  1  0.000  0.000  0.811  1.0
  O  O17  1  0.163  0.327  0.599  1.0
  O  O18  1  0.482  0.964  0.338  1.0
  O  O19  1  0.482  0.518  0.338  1.0
  O  O20  1  0.327  0.163  0.099  1.0
  O  O21  1  0.673  0.837  0.599  1.0
  O  O22  1  0.518  0.482  0.838  1.0
  O  O23  1  0.518  0.036  0.838  1.0
  O  O24  1  0.667  0.333  0.604  1.0
  O  O25  1  0.837  0.673  0.099  1.0
  O  O26  1  0.964  0.482  0.838  1.0
  O  O27  1  0.837  0.163  0.099  1.0
[/CIF]
.