The compound described by LiTi4O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-27°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.827
_cell_length_b   6.493
_cell_length_c   6.605
_cell_angle_alpha   107.049
_cell_angle_beta   73.158
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.556
_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  0.324  0.000  0.000  1.0
  Ti  Ti1  1  0.304  0.293  0.406  1.0
  Ti  Ti2  1  0.711  0.707  0.594  1.0
  Ti  Ti3  1  0.410  0.689  0.202  1.0
  Ti  Ti4  1  0.613  0.311  0.798  1.0
  O  O5  1  0.134  0.312  0.731  1.0
  O  O6  1  0.865  0.688  0.269  1.0
  O  O7  1  0.355  0.001  0.282  1.0
  O  O8  1  0.637  0.999  0.718  1.0
  O  O9  1  0.239  0.651  0.527  1.0
  O  O10  1  0.766  0.349  0.473  1.0
  O  O11  1  0.430  0.344  0.110  1.0
  O  O12  1  0.541  0.656  0.890  1.0
[/CIF]
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The compound described by LiTi4O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-27°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.827
_cell_length_b   6.493
_cell_length_c   6.605
_cell_angle_alpha   107.049
_cell_angle_beta   73.158
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.556
_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  0.324  0.000  0.000  1.0
  Ti  Ti1  1  0.304  0.293  0.406  1.0
  Ti  Ti2  1  0.711  0.707  0.594  1.0
  Ti  Ti3  1  0.410  0.689  0.202  1.0
  Ti  Ti4  1  0.613  0.311  0.798  1.0
  O  O5  1  0.134  0.312  0.731  1.0
  O  O6  1  0.865  0.688  0.269  1.0
  O  O7  1  0.355  0.001  0.282  1.0
  O  O8  1  0.637  0.999  0.718  1.0
  O  O9  1  0.239  0.651  0.527  1.0
  O  O10  1  0.766  0.349  0.473  1.0
  O  O11  1  0.430  0.344  0.110  1.0
  O  O12  1  0.541  0.656  0.890  1.0
[/CIF]
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