The material described by Li3Ti2NiO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ti(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), two equivalent Ti(1), and one Ni(1) atom to form OLi3Ti2Ni octahedra that share  a cornercorner with one O(1)Li3Ti2Ni octahedra,  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with four equivalent O(2)Li3Ti3 octahedra, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(2)Li3Ti3 octahedra,  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Ni(1) atoms to form OLi3TiNi2 octahedra that share  a cornercorner with one O(1)Li3Ti2Ni octahedra,  a cornercorner with one O(2)Li3Ti3 octahedra, corners with four equivalent O(3)Li3TiNi2 octahedra, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li3Ti2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.606
_cell_length_b   6.606
_cell_length_c   6.016
_cell_angle_alpha   76.187
_cell_angle_beta   76.187
_cell_angle_gamma   25.636
_symmetry_Int_Tables_number   1
_cell_volume   110.138
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.664  0.664  0.664  1.0
  Li  Li2  1  0.336  0.336  0.336  1.0
  Ti  Ti3  1  0.661  0.661  0.174  1.0
  Ti  Ti4  1  0.339  0.339  0.826  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.167  0.167  0.403  1.0
  O  O7  1  0.826  0.826  0.071  1.0
  O  O8  1  0.833  0.833  0.597  1.0
  O  O9  1  0.492  0.492  0.751  1.0
  O  O10  1  0.508  0.508  0.249  1.0
  O  O11  1  0.174  0.174  0.929  1.0
[/CIF]
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The material described by Li3Ti2NiO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ti(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), two equivalent Ti(1), and one Ni(1) atom to form OLi3Ti2Ni octahedra that share  a cornercorner with one O(1)Li3Ti2Ni octahedra,  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with four equivalent O(2)Li3Ti3 octahedra, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(2)Li3Ti3 octahedra,  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Ni(1) atoms to form OLi3TiNi2 octahedra that share  a cornercorner with one O(1)Li3Ti2Ni octahedra,  a cornercorner with one O(2)Li3Ti3 octahedra, corners with four equivalent O(3)Li3TiNi2 octahedra, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(3)Li3TiNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li3Ti2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.606
_cell_length_b   6.606
_cell_length_c   6.016
_cell_angle_alpha   76.187
_cell_angle_beta   76.187
_cell_angle_gamma   25.636
_symmetry_Int_Tables_number   1
_cell_volume   110.138
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.664  0.664  0.664  1.0
  Li  Li2  1  0.336  0.336  0.336  1.0
  Ti  Ti3  1  0.661  0.661  0.174  1.0
  Ti  Ti4  1  0.339  0.339  0.826  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.167  0.167  0.403  1.0
  O  O7  1  0.826  0.826  0.071  1.0
  O  O8  1  0.833  0.833  0.597  1.0
  O  O9  1  0.492  0.492  0.751  1.0
  O  O10  1  0.508  0.508  0.249  1.0
  O  O11  1  0.174  0.174  0.929  1.0
[/CIF]
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