The material structure described by Li2Ti2NiO6 crystallizes in the orthorhombic Aem2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(7) and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share edges with three equivalent Ti(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share edges with six equivalent Ti(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form NiO6 octahedra that share edges with six equivalent Ti(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Li(1), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. is represented by the CIF file [CIF]
data_Li2Ti2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.105
_cell_length_b   5.167
_cell_length_c   10.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.606
_symmetry_Int_Tables_number   1
_cell_volume   237.941
_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  0.165  0.500  0.250  1.0
  Li  Li1  1  0.335  0.500  0.750  1.0
  Li  Li2  1  0.665  0.500  0.250  1.0
  Li  Li3  1  0.835  0.500  0.750  1.0
  Ni  Ni4  1  0.000  1.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.154  1.000  0.401  1.0
  O  O7  1  0.346  0.000  0.901  1.0
  O  O8  1  0.654  1.000  0.099  1.0
  O  O9  1  0.846  0.000  0.599  1.0
  O  O10  1  0.004  0.364  0.893  1.0
  O  O11  1  0.996  0.636  0.107  1.0
  O  O12  1  0.140  0.636  0.607  1.0
  O  O13  1  0.496  0.636  0.393  1.0
  O  O14  1  0.360  0.364  0.107  1.0
  O  O15  1  0.504  0.364  0.607  1.0
  O  O16  1  0.860  0.364  0.393  1.0
  O  O17  1  0.640  0.636  0.893  1.0
  Ti  Ti18  1  0.161  0.322  0.500  1.0
  Ti  Ti19  1  0.339  0.678  1.000  1.0
  Ti  Ti20  1  0.661  0.322  1.000  1.0
  Ti  Ti21  1  0.839  0.678  0.500  1.0
[/CIF]
.
The material structure described by Li2Ti2NiO6 crystallizes in the orthorhombic Aem2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(7) and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share edges with three equivalent Ti(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share edges with six equivalent Ti(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(8) atoms to form NiO6 octahedra that share edges with six equivalent Ti(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Li(1), two equivalent Ti(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. is represented by the CIF file [CIF]
data_Li2Ti2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.105
_cell_length_b   5.167
_cell_length_c   10.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.606
_symmetry_Int_Tables_number   1
_cell_volume   237.941
_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  0.165  0.500  0.250  1.0
  Li  Li1  1  0.335  0.500  0.750  1.0
  Li  Li2  1  0.665  0.500  0.250  1.0
  Li  Li3  1  0.835  0.500  0.750  1.0
  Ni  Ni4  1  0.000  1.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.154  1.000  0.401  1.0
  O  O7  1  0.346  0.000  0.901  1.0
  O  O8  1  0.654  1.000  0.099  1.0
  O  O9  1  0.846  0.000  0.599  1.0
  O  O10  1  0.004  0.364  0.893  1.0
  O  O11  1  0.996  0.636  0.107  1.0
  O  O12  1  0.140  0.636  0.607  1.0
  O  O13  1  0.496  0.636  0.393  1.0
  O  O14  1  0.360  0.364  0.107  1.0
  O  O15  1  0.504  0.364  0.607  1.0
  O  O16  1  0.860  0.364  0.393  1.0
  O  O17  1  0.640  0.636  0.893  1.0
  Ti  Ti18  1  0.161  0.322  0.500  1.0
  Ti  Ti19  1  0.339  0.678  1.000  1.0
  Ti  Ti20  1  0.661  0.322  1.000  1.0
  Ti  Ti21  1  0.839  0.678  0.500  1.0
[/CIF]
.