The material structure described by Li2TiNi2O5 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Ti(1), and two equivalent Ni(2) atoms to form OLi2Ti2Ni2 octahedra that share corners with two equivalent O(1)Li2Ti2Ni2 octahedra, corners with four equivalent O(2)Li2TiNi3 octahedra, edges with two equivalent O(1)Li2Ti2Ni2 octahedra, edges with two equivalent O(2)Li2TiNi3 octahedra, and edges with eight equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi2TiNi3 octahedra that share corners with two equivalent O(1)Li2Ti2Ni2 octahedra, corners with two equivalent O(2)Li2TiNi3 octahedra, corners with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni2 octahedra, edges with five equivalent O(3)Li3TiNi2 octahedra, and edges with six equivalent O(2)Li2TiNi3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi3TiNi2 octahedra that share corners with two equivalent O(2)Li2TiNi3 octahedra, corners with four equivalent O(3)Li3TiNi2 octahedra, edges with three equivalent O(3)Li3TiNi2 octahedra, edges with four equivalent O(1)Li2Ti2Ni2 octahedra, and edges with five equivalent O(2)Li2TiNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF card [CIF]
data_Li2TiNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.032
_cell_length_b   7.841
_cell_length_c   5.078
_cell_angle_alpha   84.113
_cell_angle_beta   108.635
_cell_angle_gamma   108.718
_symmetry_Int_Tables_number   1
_cell_volume   179.835
_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  0.097  0.195  0.500  1.0
  Li  Li1  1  0.203  0.405  0.000  1.0
  Li  Li2  1  0.901  0.802  0.500  1.0
  Li  Li3  1  0.399  0.798  0.000  1.0
  Ti  Ti4  1  0.296  0.593  0.500  1.0
  Ti  Ti5  1  0.004  0.007  1.000  1.0
  Ni  Ni6  1  0.601  0.203  0.000  1.0
  Ni  Ni7  1  0.498  0.995  0.500  1.0
  Ni  Ni8  1  0.699  0.397  0.500  1.0
  Ni  Ni9  1  0.802  0.605  1.000  1.0
  O  O10  1  0.650  0.800  0.750  1.0
  O  O11  1  0.150  0.800  0.250  1.0
  O  O12  1  0.847  0.187  0.757  1.0
  O  O13  1  0.453  0.413  0.743  1.0
  O  O14  1  0.960  0.413  0.257  1.0
  O  O15  1  0.340  0.187  0.243  1.0
  O  O16  1  0.059  0.597  0.733  1.0
  O  O17  1  0.537  0.597  0.267  1.0
  O  O18  1  0.241  0.003  0.767  1.0
  O  O19  1  0.763  0.003  0.233  1.0
[/CIF]
.
The material structure described by Li2TiNi2O5 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Ti(1), and two equivalent Ni(2) atoms to form OLi2Ti2Ni2 octahedra that share corners with two equivalent O(1)Li2Ti2Ni2 octahedra, corners with four equivalent O(2)Li2TiNi3 octahedra, edges with two equivalent O(1)Li2Ti2Ni2 octahedra, edges with two equivalent O(2)Li2TiNi3 octahedra, and edges with eight equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi2TiNi3 octahedra that share corners with two equivalent O(1)Li2Ti2Ni2 octahedra, corners with two equivalent O(2)Li2TiNi3 octahedra, corners with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(1)Li2Ti2Ni2 octahedra, edges with five equivalent O(3)Li3TiNi2 octahedra, and edges with six equivalent O(2)Li2TiNi3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi3TiNi2 octahedra that share corners with two equivalent O(2)Li2TiNi3 octahedra, corners with four equivalent O(3)Li3TiNi2 octahedra, edges with three equivalent O(3)Li3TiNi2 octahedra, edges with four equivalent O(1)Li2Ti2Ni2 octahedra, and edges with five equivalent O(2)Li2TiNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF card [CIF]
data_Li2TiNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.032
_cell_length_b   7.841
_cell_length_c   5.078
_cell_angle_alpha   84.113
_cell_angle_beta   108.635
_cell_angle_gamma   108.718
_symmetry_Int_Tables_number   1
_cell_volume   179.835
_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  0.097  0.195  0.500  1.0
  Li  Li1  1  0.203  0.405  0.000  1.0
  Li  Li2  1  0.901  0.802  0.500  1.0
  Li  Li3  1  0.399  0.798  0.000  1.0
  Ti  Ti4  1  0.296  0.593  0.500  1.0
  Ti  Ti5  1  0.004  0.007  1.000  1.0
  Ni  Ni6  1  0.601  0.203  0.000  1.0
  Ni  Ni7  1  0.498  0.995  0.500  1.0
  Ni  Ni8  1  0.699  0.397  0.500  1.0
  Ni  Ni9  1  0.802  0.605  1.000  1.0
  O  O10  1  0.650  0.800  0.750  1.0
  O  O11  1  0.150  0.800  0.250  1.0
  O  O12  1  0.847  0.187  0.757  1.0
  O  O13  1  0.453  0.413  0.743  1.0
  O  O14  1  0.960  0.413  0.257  1.0
  O  O15  1  0.340  0.187  0.243  1.0
  O  O16  1  0.059  0.597  0.733  1.0
  O  O17  1  0.537  0.597  0.267  1.0
  O  O18  1  0.241  0.003  0.767  1.0
  O  O19  1  0.763  0.003  0.233  1.0
[/CIF]
.