The material structure described by Li4Ti3(NiO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Ni site, Ni(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the third Ni site, Ni(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(3), and one Ni(1) atom to form distorted OLi2Ti2Ni square pyramids that share  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(10)Li2TiNi2 square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(9)Li2Ti2Ni square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(3), one Ni(1), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(10)Li2TiNi2 square pyramids, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Ti(2), one Ni(1), and one Ni(3) atom to form distorted OLi3TiNi2 octahedra that share  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(10)Li2TiNi2 square pyramid, corners with two equivalent O(11)Li2TiNi2 square pyramids, corners with two equivalent O(7)Li2TiNi2 square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid, edges with two equivalent O(8)Li2Ti2Ni square pyramids, edges with two equivalent O(9)Li2Ti2Ni square pyramids, and edges with two equivalent O(2)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Ti(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(1), and one Ni(2) atom to form distorted OLi3TiNi2 octahedra that share  a cornercorner with one O(3)Li3TiNi2 octahedra,  a cornercorner with one O(11)Li2TiNi2 square pyramid, corners with two equivalent O(10)Li2TiNi2 square pyramids, corners with two equivalent O(2)Li2TiNi2 square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid, edges with two equivalent O(1)Li2Ti2Ni square pyramids, edges with two equivalent O(12)Li2Ti2Ni square pyramids, and edges with two equivalent O(7)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ti(3), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(11)Li2TiNi2 square pyramids, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid, and  an edgeedge with one O(2)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Ti(2), one Ti(3), and one Ni(1) atom to form distorted OLi2Ti2Ni square pyramids that share  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(11)Li2TiNi2 square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(12)Li2Ti2Ni square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Ti(2), one Ti(3), and one Ni(3) atom to form distorted OLi2Ti2Ni square pyramids that share  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(11)Li2TiNi2 square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(1)Li2Ti2Ni square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(12)Li2Ti2Ni square pyramid, corners with two equivalent O(2)Li2TiNi2 square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid, and edges with two equivalent O(11)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(6)Li3TiNi2 octahedra, corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid, corners with two equivalent O(7)Li2TiNi2 square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and edges with two equivalent O(10)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(3), and one Ni(2) atom to form OLi2Ti2Ni square pyramids that share  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(10)Li2TiNi2 square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(8)Li2Ti2Ni square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. is represented by the CIF file [CIF]
data_Li4Ti3(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.743
_cell_length_b   7.743
_cell_length_c   5.328
_cell_angle_alpha   83.534
_cell_angle_beta   83.534
_cell_angle_gamma   42.668
_symmetry_Int_Tables_number   1
_cell_volume   214.908
_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  0.827  0.173  0.000  1.0
  Li  Li1  1  0.166  0.501  0.331  1.0
  Li  Li2  1  0.081  0.919  0.500  1.0
  Li  Li3  1  0.499  0.834  0.669  1.0
  Ti  Ti4  1  0.913  0.748  0.846  1.0
  Ti  Ti5  1  0.252  0.087  0.154  1.0
  Ti  Ti6  1  0.589  0.411  0.500  1.0
  Ni  Ni7  1  0.333  0.667  0.000  1.0
  Ni  Ni8  1  0.665  0.006  0.338  1.0
  Ni  Ni9  1  0.994  0.335  0.662  1.0
  O  O10  1  0.256  0.604  0.697  1.0
  O  O11  1  0.652  0.499  0.789  1.0
  O  O12  1  0.174  0.015  0.872  1.0
  O  O13  1  0.078  0.413  0.971  1.0
  O  O14  1  0.587  0.922  0.029  1.0
  O  O15  1  0.985  0.826  0.128  1.0
  O  O16  1  0.501  0.348  0.211  1.0
  O  O17  1  0.396  0.744  0.303  1.0
  O  O18  1  0.923  0.257  0.367  1.0
  O  O19  1  0.319  0.159  0.451  1.0
  O  O20  1  0.841  0.681  0.549  1.0
  O  O21  1  0.752  0.080  0.643  1.0
[/CIF]
.
The material structure described by Li4Ti3(NiO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Ni site, Ni(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the third Ni site, Ni(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(3), and one Ni(1) atom to form distorted OLi2Ti2Ni square pyramids that share  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(10)Li2TiNi2 square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(9)Li2Ti2Ni square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(3), one Ni(1), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(10)Li2TiNi2 square pyramids, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Ti(2), one Ni(1), and one Ni(3) atom to form distorted OLi3TiNi2 octahedra that share  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(10)Li2TiNi2 square pyramid, corners with two equivalent O(11)Li2TiNi2 square pyramids, corners with two equivalent O(7)Li2TiNi2 square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid, edges with two equivalent O(8)Li2Ti2Ni square pyramids, edges with two equivalent O(9)Li2Ti2Ni square pyramids, and edges with two equivalent O(2)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Ti(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(1), and one Ni(2) atom to form distorted OLi3TiNi2 octahedra that share  a cornercorner with one O(3)Li3TiNi2 octahedra,  a cornercorner with one O(11)Li2TiNi2 square pyramid, corners with two equivalent O(10)Li2TiNi2 square pyramids, corners with two equivalent O(2)Li2TiNi2 square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid, edges with two equivalent O(1)Li2Ti2Ni square pyramids, edges with two equivalent O(12)Li2Ti2Ni square pyramids, and edges with two equivalent O(7)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ti(3), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(11)Li2TiNi2 square pyramids, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid, and  an edgeedge with one O(2)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Ti(2), one Ti(3), and one Ni(1) atom to form distorted OLi2Ti2Ni square pyramids that share  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(11)Li2TiNi2 square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(12)Li2Ti2Ni square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Ti(2), one Ti(3), and one Ni(3) atom to form distorted OLi2Ti2Ni square pyramids that share  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(11)Li2TiNi2 square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(1)Li2Ti2Ni square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(10)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(12)Li2Ti2Ni square pyramid, corners with two equivalent O(2)Li2TiNi2 square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(8)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid, and edges with two equivalent O(11)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share  a cornercorner with one O(6)Li3TiNi2 octahedra, corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(8)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid, corners with two equivalent O(7)Li2TiNi2 square pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and edges with two equivalent O(10)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(3), and one Ni(2) atom to form OLi2Ti2Ni square pyramids that share  a cornercorner with one O(1)Li2Ti2Ni square pyramid,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(10)Li2TiNi2 square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(8)Li2Ti2Ni square pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(11)Li2TiNi2 square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(7)Li2TiNi2 square pyramid. is represented by the CIF file [CIF]
data_Li4Ti3(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.743
_cell_length_b   7.743
_cell_length_c   5.328
_cell_angle_alpha   83.534
_cell_angle_beta   83.534
_cell_angle_gamma   42.668
_symmetry_Int_Tables_number   1
_cell_volume   214.908
_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  0.827  0.173  0.000  1.0
  Li  Li1  1  0.166  0.501  0.331  1.0
  Li  Li2  1  0.081  0.919  0.500  1.0
  Li  Li3  1  0.499  0.834  0.669  1.0
  Ti  Ti4  1  0.913  0.748  0.846  1.0
  Ti  Ti5  1  0.252  0.087  0.154  1.0
  Ti  Ti6  1  0.589  0.411  0.500  1.0
  Ni  Ni7  1  0.333  0.667  0.000  1.0
  Ni  Ni8  1  0.665  0.006  0.338  1.0
  Ni  Ni9  1  0.994  0.335  0.662  1.0
  O  O10  1  0.256  0.604  0.697  1.0
  O  O11  1  0.652  0.499  0.789  1.0
  O  O12  1  0.174  0.015  0.872  1.0
  O  O13  1  0.078  0.413  0.971  1.0
  O  O14  1  0.587  0.922  0.029  1.0
  O  O15  1  0.985  0.826  0.128  1.0
  O  O16  1  0.501  0.348  0.211  1.0
  O  O17  1  0.396  0.744  0.303  1.0
  O  O18  1  0.923  0.257  0.367  1.0
  O  O19  1  0.319  0.159  0.451  1.0
  O  O20  1  0.841  0.681  0.549  1.0
  O  O21  1  0.752  0.080  0.643  1.0
[/CIF]
.