The material structure described by Li4Ti5Ni3O16 is Hausmannite-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 Ni(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. 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(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. There are four 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 Ti(4)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 Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Ti site, Ti(2) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Ti site, Ti(3) 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 Ti(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ti(4)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 Ti(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ni site, Ni(2) 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 NiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. 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 Ti(3), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 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 Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Ni(1) atom to form OLiTi2Ni tetrahedra that share corners with two equivalent O(2)LiTi3 tetrahedra and corners with four equivalent O(6)LiTi2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(3), and two equivalent Ni(2) atoms to form corner-sharing OLiTiNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Ti(2), and one Ni(1) atom to form distorted OLiTi2Ni tetrahedra that share  a cornercorner with one O(6)LiTi2Ni tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Ni tetrahedra,  an edgeedge with one O(6)LiTi2Ni tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(4), and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(3), one Ti(4), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(3), and two equivalent Ni(2) 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 Ti(4), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(4), and two equivalent Ni(2) atoms to form corner-sharing OLiTiNi2 tetrahedra. is represented by the CIF card [CIF]
data_Li4Ti5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.904
_cell_length_b   5.904
_cell_length_c   9.558
_cell_angle_alpha   88.826
_cell_angle_beta   88.826
_cell_angle_gamma   59.113
_symmetry_Int_Tables_number   1
_cell_volume   285.832
_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  0.661  0.661  0.104  1.0
  Li  Li1  1  0.991  0.991  0.008  1.0
  Li  Li2  1  0.001  0.001  0.506  1.0
  Li  Li3  1  0.339  0.339  0.598  1.0
  Ti  Ti4  1  0.349  0.844  0.779  1.0
  Ti  Ti5  1  0.667  0.667  0.499  1.0
  Ti  Ti6  1  0.844  0.349  0.779  1.0
  Ti  Ti7  1  0.173  0.173  0.270  1.0
  Ti  Ti8  1  0.340  0.340  0.003  1.0
  Ni  Ni9  1  0.831  0.831  0.791  1.0
  Ni  Ni10  1  0.168  0.661  0.290  1.0
  Ni  Ni11  1  0.661  0.168  0.290  1.0
  O  O12  1  0.342  0.839  0.408  1.0
  O  O13  1  0.521  0.521  0.663  1.0
  O  O14  1  0.655  0.655  0.898  1.0
  O  O15  1  0.006  0.006  0.695  1.0
  O  O16  1  0.995  0.995  0.198  1.0
  O  O17  1  0.839  0.342  0.408  1.0
  O  O18  1  0.506  0.968  0.657  1.0
  O  O19  1  0.968  0.506  0.657  1.0
  O  O20  1  0.167  0.167  0.902  1.0
  O  O21  1  0.838  0.838  0.406  1.0
  O  O22  1  0.028  0.474  0.158  1.0
  O  O23  1  0.474  0.028  0.158  1.0
  O  O24  1  0.336  0.336  0.387  1.0
  O  O25  1  0.178  0.660  0.910  1.0
  O  O26  1  0.474  0.474  0.164  1.0
  O  O27  1  0.660  0.178  0.910  1.0
[/CIF]
.
The material structure described by Li4Ti5Ni3O16 is Hausmannite-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 Ni(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. 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(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. There are four 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 Ti(4)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 Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Ti site, Ti(2) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Ti site, Ti(3) 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 Ti(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ti(4)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 Ti(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ni site, Ni(2) 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 NiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. 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 Ti(3), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 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 Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Ni(1) atom to form OLiTi2Ni tetrahedra that share corners with two equivalent O(2)LiTi3 tetrahedra and corners with four equivalent O(6)LiTi2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(3), and two equivalent Ni(2) atoms to form corner-sharing OLiTiNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Ti(2), and one Ni(1) atom to form distorted OLiTi2Ni tetrahedra that share  a cornercorner with one O(6)LiTi2Ni tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Ni tetrahedra,  an edgeedge with one O(6)LiTi2Ni tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(4), and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(3), one Ti(4), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(3), and two equivalent Ni(2) 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 Ti(4), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(4), and two equivalent Ni(2) atoms to form corner-sharing OLiTiNi2 tetrahedra. is represented by the CIF card [CIF]
data_Li4Ti5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.904
_cell_length_b   5.904
_cell_length_c   9.558
_cell_angle_alpha   88.826
_cell_angle_beta   88.826
_cell_angle_gamma   59.113
_symmetry_Int_Tables_number   1
_cell_volume   285.832
_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  0.661  0.661  0.104  1.0
  Li  Li1  1  0.991  0.991  0.008  1.0
  Li  Li2  1  0.001  0.001  0.506  1.0
  Li  Li3  1  0.339  0.339  0.598  1.0
  Ti  Ti4  1  0.349  0.844  0.779  1.0
  Ti  Ti5  1  0.667  0.667  0.499  1.0
  Ti  Ti6  1  0.844  0.349  0.779  1.0
  Ti  Ti7  1  0.173  0.173  0.270  1.0
  Ti  Ti8  1  0.340  0.340  0.003  1.0
  Ni  Ni9  1  0.831  0.831  0.791  1.0
  Ni  Ni10  1  0.168  0.661  0.290  1.0
  Ni  Ni11  1  0.661  0.168  0.290  1.0
  O  O12  1  0.342  0.839  0.408  1.0
  O  O13  1  0.521  0.521  0.663  1.0
  O  O14  1  0.655  0.655  0.898  1.0
  O  O15  1  0.006  0.006  0.695  1.0
  O  O16  1  0.995  0.995  0.198  1.0
  O  O17  1  0.839  0.342  0.408  1.0
  O  O18  1  0.506  0.968  0.657  1.0
  O  O19  1  0.968  0.506  0.657  1.0
  O  O20  1  0.167  0.167  0.902  1.0
  O  O21  1  0.838  0.838  0.406  1.0
  O  O22  1  0.028  0.474  0.158  1.0
  O  O23  1  0.474  0.028  0.158  1.0
  O  O24  1  0.336  0.336  0.387  1.0
  O  O25  1  0.178  0.660  0.910  1.0
  O  O26  1  0.474  0.474  0.164  1.0
  O  O27  1  0.660  0.178  0.910  1.0
[/CIF]
.