The compound described by LiTi2O4 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Ti(2) atoms. 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. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 tetrahedra. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.995
_cell_length_b   5.144
_cell_length_c   5.301
_cell_angle_alpha   89.311
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.491
_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  0.750  0.323  0.563  1.0
  Li  Li1  1  0.250  0.677  0.437  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.750  0.975  0.015  1.0
  Ti  Ti5  1  0.250  0.025  0.985  1.0
  O  O6  1  0.489  0.833  0.198  1.0
  O  O7  1  0.750  0.657  0.796  1.0
  O  O8  1  0.011  0.833  0.198  1.0
  O  O9  1  0.250  0.666  0.802  1.0
  O  O10  1  0.511  0.167  0.802  1.0
  O  O11  1  0.750  0.334  0.198  1.0
  O  O12  1  0.989  0.167  0.802  1.0
  O  O13  1  0.250  0.343  0.204  1.0
[/CIF]
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The compound described by LiTi2O4 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Ti(2) atoms. 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. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 tetrahedra. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.995
_cell_length_b   5.144
_cell_length_c   5.301
_cell_angle_alpha   89.311
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.491
_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  0.750  0.323  0.563  1.0
  Li  Li1  1  0.250  0.677  0.437  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.750  0.975  0.015  1.0
  Ti  Ti5  1  0.250  0.025  0.985  1.0
  O  O6  1  0.489  0.833  0.198  1.0
  O  O7  1  0.750  0.657  0.796  1.0
  O  O8  1  0.011  0.833  0.198  1.0
  O  O9  1  0.250  0.666  0.802  1.0
  O  O10  1  0.511  0.167  0.802  1.0
  O  O11  1  0.750  0.334  0.198  1.0
  O  O12  1  0.989  0.167  0.802  1.0
  O  O13  1  0.250  0.343  0.204  1.0
[/CIF]
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