The compound described by Li4Ti3Nb2Ni3O16 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(2), one O(8), and two equivalent O(11) 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(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4), one O(5), and two equivalent O(12) atoms. In the third Li site, Li(3) is bonded to one O(3), one O(6), 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(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(7), two equivalent O(11), 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(2)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 52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form TiO6 octahedra that share corners with two equivalent Nb(2)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(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Nb site, Nb(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form NiO6 octahedra that share corners with two equivalent Nb(2)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(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ni site, Ni(2) is bonded to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 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(2)O6 octahedra, edges with two equivalent Ti(1)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 52-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(2), and one Ni(1) atom. In the third O site, O(3) is bonded to one Li(3), two equivalent Ti(2), and one Ni(1) atom to form corner-sharing OLiTi2Ni tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Ti(1), and two equivalent Ni(2) atoms to form corner-sharing OLiTiNi2 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(2), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Ni(2) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Ni(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Nb(2), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiNbNi2 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(1), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), one Nb(1), and one Ni(1) atom to form distorted OLiTiNbNi tetrahedra that share  a cornercorner with one O(10)LiTiNbNi tetrahedra, corners with two equivalent O(3)LiTi2Ni tetrahedra, and  an edgeedge with one O(10)LiTiNbNi tetrahedra. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Nb(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li4Ti3Nb2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.983
_cell_length_c   9.796
_cell_angle_alpha   90.006
_cell_angle_beta   89.997
_cell_angle_gamma   119.910
_symmetry_Int_Tables_number   1
_cell_volume   303.081
_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  0.334  0.669  0.097  1.0
  Li  Li1  1  0.002  0.003  0.015  1.0
  Li  Li2  1  0.999  0.998  0.504  1.0
  Li  Li3  1  0.668  0.335  0.592  1.0
  Nb  Nb4  1  0.333  0.667  0.499  1.0
  Nb  Nb5  1  0.648  0.296  0.012  1.0
  Ni  Ni6  1  0.169  0.337  0.790  1.0
  Ni  Ni7  1  0.340  0.174  0.291  1.0
  Ni  Ni8  1  0.834  0.174  0.291  1.0
  O  O9  1  0.482  0.964  0.667  1.0
  O  O10  1  0.345  0.690  0.893  1.0
  O  O11  1  0.995  0.990  0.694  1.0
  O  O12  1  0.995  0.989  0.202  1.0
  O  O13  1  0.836  0.672  0.899  1.0
  O  O14  1  0.168  0.337  0.417  1.0
  O  O15  1  0.681  0.361  0.392  1.0
  O  O16  1  0.519  0.039  0.151  1.0
  O  O17  1  0.167  0.828  0.411  1.0
  O  O18  1  0.661  0.828  0.411  1.0
  O  O19  1  0.036  0.531  0.662  1.0
  O  O20  1  0.495  0.531  0.662  1.0
  O  O21  1  0.530  0.499  0.151  1.0
  O  O22  1  0.969  0.499  0.151  1.0
  O  O23  1  0.332  0.163  0.906  1.0
  O  O24  1  0.831  0.163  0.906  1.0
  Ti  Ti25  1  0.822  0.644  0.266  1.0
  Ti  Ti26  1  0.157  0.810  0.780  1.0
  Ti  Ti27  1  0.654  0.810  0.780  1.0
[/CIF]
.
The compound described by Li4Ti3Nb2Ni3O16 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(2), one O(8), and two equivalent O(11) 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(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4), one O(5), and two equivalent O(12) atoms. In the third Li site, Li(3) is bonded to one O(3), one O(6), 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(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(7), two equivalent O(11), 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(2)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 52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form TiO6 octahedra that share corners with two equivalent Nb(2)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(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Nb site, Nb(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form NiO6 octahedra that share corners with two equivalent Nb(2)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(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ni site, Ni(2) is bonded to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 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(2)O6 octahedra, edges with two equivalent Ti(1)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 52-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(2), and one Ni(1) atom. In the third O site, O(3) is bonded to one Li(3), two equivalent Ti(2), and one Ni(1) atom to form corner-sharing OLiTi2Ni tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Ti(1), and two equivalent Ni(2) atoms to form corner-sharing OLiTiNi2 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(2), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Ni(2) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Ni(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Nb(2), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiNbNi2 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Nb(1), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), one Nb(1), and one Ni(1) atom to form distorted OLiTiNbNi tetrahedra that share  a cornercorner with one O(10)LiTiNbNi tetrahedra, corners with two equivalent O(3)LiTi2Ni tetrahedra, and  an edgeedge with one O(10)LiTiNbNi tetrahedra. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Nb(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Nb(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li4Ti3Nb2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.983
_cell_length_c   9.796
_cell_angle_alpha   90.006
_cell_angle_beta   89.997
_cell_angle_gamma   119.910
_symmetry_Int_Tables_number   1
_cell_volume   303.081
_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  0.334  0.669  0.097  1.0
  Li  Li1  1  0.002  0.003  0.015  1.0
  Li  Li2  1  0.999  0.998  0.504  1.0
  Li  Li3  1  0.668  0.335  0.592  1.0
  Nb  Nb4  1  0.333  0.667  0.499  1.0
  Nb  Nb5  1  0.648  0.296  0.012  1.0
  Ni  Ni6  1  0.169  0.337  0.790  1.0
  Ni  Ni7  1  0.340  0.174  0.291  1.0
  Ni  Ni8  1  0.834  0.174  0.291  1.0
  O  O9  1  0.482  0.964  0.667  1.0
  O  O10  1  0.345  0.690  0.893  1.0
  O  O11  1  0.995  0.990  0.694  1.0
  O  O12  1  0.995  0.989  0.202  1.0
  O  O13  1  0.836  0.672  0.899  1.0
  O  O14  1  0.168  0.337  0.417  1.0
  O  O15  1  0.681  0.361  0.392  1.0
  O  O16  1  0.519  0.039  0.151  1.0
  O  O17  1  0.167  0.828  0.411  1.0
  O  O18  1  0.661  0.828  0.411  1.0
  O  O19  1  0.036  0.531  0.662  1.0
  O  O20  1  0.495  0.531  0.662  1.0
  O  O21  1  0.530  0.499  0.151  1.0
  O  O22  1  0.969  0.499  0.151  1.0
  O  O23  1  0.332  0.163  0.906  1.0
  O  O24  1  0.831  0.163  0.906  1.0
  Ti  Ti25  1  0.822  0.644  0.266  1.0
  Ti  Ti26  1  0.157  0.810  0.780  1.0
  Ti  Ti27  1  0.654  0.810  0.780  1.0
[/CIF]
.