The crystal structure described by Li3Ti2(NiO4)2 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(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)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 7-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six 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 7-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Ni(2) atom to form OLi3Ti2Ni octahedra that share corners with six equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(3)Li2Ti2Ni square pyramids, and edges with eight equivalent O(2)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(3)Li2Ti2Ni square pyramids, corners with seven equivalent O(2)Li2TiNi2 square pyramids, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with two equivalent O(3)Li2Ti2Ni square pyramids, and edges with two equivalent O(2)Li2TiNi2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Ni(1) atom to form OLi2Ti2Ni square pyramids that share corners with four equivalent O(2)Li2TiNi2 square pyramids, corners with five equivalent O(3)Li2Ti2Ni square pyramids, edges with four equivalent O(1)Li3Ti2Ni octahedra, and edges with four equivalent O(2)Li2TiNi2 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.887
_cell_length_c   5.887
_cell_angle_alpha   120.046
_cell_angle_beta   60.148
_cell_angle_gamma   119.852
_symmetry_Int_Tables_number   1
_cell_volume   145.718
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.500  1.000  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.729  0.249  0.751  1.0
  O  O8  1  0.718  0.714  0.739  1.0
  O  O9  1  0.718  0.261  0.286  1.0
  O  O10  1  0.272  0.244  0.756  1.0
  O  O11  1  0.728  0.756  0.244  1.0
  O  O12  1  0.282  0.739  0.714  1.0
  O  O13  1  0.282  0.286  0.261  1.0
  O  O14  1  0.271  0.751  0.249  1.0
[/CIF]
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The crystal structure described by Li3Ti2(NiO4)2 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(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)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 7-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six 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 7-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Ni(2) atom to form OLi3Ti2Ni octahedra that share corners with six equivalent O(1)Li3Ti2Ni octahedra, edges with four equivalent O(3)Li2Ti2Ni square pyramids, and edges with eight equivalent O(2)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(3)Li2Ti2Ni square pyramids, corners with seven equivalent O(2)Li2TiNi2 square pyramids, edges with four equivalent O(1)Li3Ti2Ni octahedra, edges with two equivalent O(3)Li2Ti2Ni square pyramids, and edges with two equivalent O(2)Li2TiNi2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Ni(1) atom to form OLi2Ti2Ni square pyramids that share corners with four equivalent O(2)Li2TiNi2 square pyramids, corners with five equivalent O(3)Li2Ti2Ni square pyramids, edges with four equivalent O(1)Li3Ti2Ni octahedra, and edges with four equivalent O(2)Li2TiNi2 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.887
_cell_length_c   5.887
_cell_angle_alpha   120.046
_cell_angle_beta   60.148
_cell_angle_gamma   119.852
_symmetry_Int_Tables_number   1
_cell_volume   145.718
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.500  1.000  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.729  0.249  0.751  1.0
  O  O8  1  0.718  0.714  0.739  1.0
  O  O9  1  0.718  0.261  0.286  1.0
  O  O10  1  0.272  0.244  0.756  1.0
  O  O11  1  0.728  0.756  0.244  1.0
  O  O12  1  0.282  0.739  0.714  1.0
  O  O13  1  0.282  0.286  0.261  1.0
  O  O14  1  0.271  0.751  0.249  1.0
[/CIF]
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