The crystal structure described by LiTi2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.931
_cell_length_b   4.789
_cell_length_c   4.833
_cell_angle_alpha   89.053
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   67.820
_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  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.000  0.668  0.735  1.0
  O  O4  1  0.500  0.179  0.784  1.0
  O  O5  1  0.500  0.821  0.216  1.0
  O  O6  1  0.000  0.332  0.265  1.0
[/CIF]
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The crystal structure described by LiTi2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.931
_cell_length_b   4.789
_cell_length_c   4.833
_cell_angle_alpha   89.053
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   67.820
_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  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.000  0.668  0.735  1.0
  O  O4  1  0.500  0.179  0.784  1.0
  O  O5  1  0.500  0.821  0.216  1.0
  O  O6  1  0.000  0.332  0.265  1.0
[/CIF]
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