The crystal structure described by Li4Ti3Nb5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, and corners with four equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra, edges with four equivalent Nb(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Nb site, Nb(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Nb site, Nb(4) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Nb(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one Nb(1), and one Nb(4) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Nb(1) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(4)LiTi2Nb tetrahedra, corners with two equivalent O(6)LiTiNb2 tetrahedra, and edges with two equivalent O(6)LiTiNb2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Nb(2) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(2)LiTi2Nb tetrahedra and corners with four equivalent O(6)LiTiNb2 tetrahedra. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Li(2), one Ti(2), and two equivalent Nb(4) atoms. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Nb(1), and one Nb(2) atom to form distorted OLiTiNb2 tetrahedra that share  a cornercorner with one O(2)LiTi2Nb tetrahedra,  a cornercorner with one O(6)LiTiNb2 tetrahedra, corners with two equivalent O(4)LiTi2Nb tetrahedra,  an edgeedge with one O(2)LiTi2Nb tetrahedra, and  an edgeedge with one O(6)LiTiNb2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Nb(4) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Nb(3), and one Nb(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Nb(4) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Nb(2), and one Nb(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Nb(3), and two equivalent Nb(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti3Nb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.106
_cell_length_b   6.106
_cell_length_c   9.812
_cell_angle_alpha   89.278
_cell_angle_beta   89.278
_cell_angle_gamma   59.145
_symmetry_Int_Tables_number   1
_cell_volume   314.020
_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  0.672  0.672  0.909  1.0
  Li  Li1  1  0.012  0.012  0.991  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.335  0.335  0.391  1.0
  Ti  Ti4  1  0.838  0.339  0.215  1.0
  Ti  Ti5  1  0.339  0.838  0.215  1.0
  Ti  Ti6  1  0.172  0.172  0.720  1.0
  Nb  Nb7  1  0.666  0.666  0.497  1.0
  Nb  Nb8  1  0.830  0.830  0.209  1.0
  Nb  Nb9  1  0.341  0.341  0.960  1.0
  Nb  Nb10  1  0.626  0.190  0.726  1.0
  Nb  Nb11  1  0.190  0.626  0.726  1.0
  O  O12  1  0.835  0.332  0.594  1.0
  O  O13  1  0.524  0.524  0.338  1.0
  O  O14  1  0.661  0.661  0.104  1.0
  O  O15  1  0.001  0.001  0.312  1.0
  O  O16  1  0.000  0.000  0.807  1.0
  O  O17  1  0.332  0.835  0.594  1.0
  O  O18  1  0.961  0.513  0.343  1.0
  O  O19  1  0.513  0.961  0.343  1.0
  O  O20  1  0.163  0.163  0.105  1.0
  O  O21  1  0.828  0.828  0.591  1.0
  O  O22  1  0.474  0.008  0.844  1.0
  O  O23  1  0.008  0.474  0.844  1.0
  O  O24  1  0.321  0.321  0.590  1.0
  O  O25  1  0.676  0.163  0.097  1.0
  O  O26  1  0.510  0.510  0.850  1.0
  O  O27  1  0.163  0.676  0.097  1.0
[/CIF]
.
The crystal structure described by Li4Ti3Nb5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, and corners with four equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra, edges with four equivalent Nb(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Nb site, Nb(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Nb site, Nb(4) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Nb(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one Nb(1), and one Nb(4) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Nb(1) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(4)LiTi2Nb tetrahedra, corners with two equivalent O(6)LiTiNb2 tetrahedra, and edges with two equivalent O(6)LiTiNb2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Nb(2) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(2)LiTi2Nb tetrahedra and corners with four equivalent O(6)LiTiNb2 tetrahedra. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Li(2), one Ti(2), and two equivalent Nb(4) atoms. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Nb(1), and one Nb(2) atom to form distorted OLiTiNb2 tetrahedra that share  a cornercorner with one O(2)LiTi2Nb tetrahedra,  a cornercorner with one O(6)LiTiNb2 tetrahedra, corners with two equivalent O(4)LiTi2Nb tetrahedra,  an edgeedge with one O(2)LiTi2Nb tetrahedra, and  an edgeedge with one O(6)LiTiNb2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Nb(4) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Nb(3), and one Nb(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Nb(4) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Nb(2), and one Nb(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Nb(3), and two equivalent Nb(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti3Nb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.106
_cell_length_b   6.106
_cell_length_c   9.812
_cell_angle_alpha   89.278
_cell_angle_beta   89.278
_cell_angle_gamma   59.145
_symmetry_Int_Tables_number   1
_cell_volume   314.020
_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  0.672  0.672  0.909  1.0
  Li  Li1  1  0.012  0.012  0.991  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.335  0.335  0.391  1.0
  Ti  Ti4  1  0.838  0.339  0.215  1.0
  Ti  Ti5  1  0.339  0.838  0.215  1.0
  Ti  Ti6  1  0.172  0.172  0.720  1.0
  Nb  Nb7  1  0.666  0.666  0.497  1.0
  Nb  Nb8  1  0.830  0.830  0.209  1.0
  Nb  Nb9  1  0.341  0.341  0.960  1.0
  Nb  Nb10  1  0.626  0.190  0.726  1.0
  Nb  Nb11  1  0.190  0.626  0.726  1.0
  O  O12  1  0.835  0.332  0.594  1.0
  O  O13  1  0.524  0.524  0.338  1.0
  O  O14  1  0.661  0.661  0.104  1.0
  O  O15  1  0.001  0.001  0.312  1.0
  O  O16  1  0.000  0.000  0.807  1.0
  O  O17  1  0.332  0.835  0.594  1.0
  O  O18  1  0.961  0.513  0.343  1.0
  O  O19  1  0.513  0.961  0.343  1.0
  O  O20  1  0.163  0.163  0.105  1.0
  O  O21  1  0.828  0.828  0.591  1.0
  O  O22  1  0.474  0.008  0.844  1.0
  O  O23  1  0.008  0.474  0.844  1.0
  O  O24  1  0.321  0.321  0.590  1.0
  O  O25  1  0.676  0.163  0.097  1.0
  O  O26  1  0.510  0.510  0.850  1.0
  O  O27  1  0.163  0.676  0.097  1.0
[/CIF]
.