The crystal structure described by LiTi3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(4), two equivalent O(1), 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 Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(3)Li2Ti4 octahedra, edges with two equivalent O(1)Li2Ti4 octahedra, edges with two equivalent O(3)Li2Ti4 octahedra, edges with four equivalent O(2)LiTi5 octahedra, and edges with four equivalent O(4)LiTi5 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second O site, O(2) is bonded to one Li(1), one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form OLiTi5 octahedra that share corners with six equivalent O(4)LiTi5 octahedra, edges with two equivalent O(2)LiTi5 octahedra, edges with two equivalent O(4)LiTi5 octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with four equivalent O(3)Li2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(1)Li2Ti4 octahedra, edges with two equivalent O(1)Li2Ti4 octahedra, edges with two equivalent O(3)Li2Ti4 octahedra, edges with four equivalent O(2)LiTi5 octahedra, and edges with four equivalent O(4)LiTi5 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form OLiTi5 octahedra that share corners with six equivalent O(2)LiTi5 octahedra, edges with two equivalent O(2)LiTi5 octahedra, edges with two equivalent O(4)LiTi5 octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with four equivalent O(3)Li2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF card [CIF]
data_LiTi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.169
_cell_length_b   5.975
_cell_length_c   5.975
_cell_angle_alpha   120.056
_cell_angle_beta   125.258
_cell_angle_gamma   106.755
_symmetry_Int_Tables_number   1
_cell_volume   75.221
_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  0.007  0.500  0.004  1.0
  Ti  Ti1  1  0.038  0.501  0.519  1.0
  Ti  Ti2  1  0.976  1.000  0.004  1.0
  Ti  Ti3  1  0.976  1.000  0.471  1.0
  O  O4  1  0.482  1.000  0.237  1.0
  O  O5  1  0.545  0.500  0.772  1.0
  O  O6  1  0.481  1.000  0.745  1.0
  O  O7  1  0.494  0.500  0.247  1.0
[/CIF]
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The crystal structure described by LiTi3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(4), two equivalent O(1), 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 Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(3)Li2Ti4 octahedra, edges with two equivalent O(1)Li2Ti4 octahedra, edges with two equivalent O(3)Li2Ti4 octahedra, edges with four equivalent O(2)LiTi5 octahedra, and edges with four equivalent O(4)LiTi5 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second O site, O(2) is bonded to one Li(1), one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form OLiTi5 octahedra that share corners with six equivalent O(4)LiTi5 octahedra, edges with two equivalent O(2)LiTi5 octahedra, edges with two equivalent O(4)LiTi5 octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with four equivalent O(3)Li2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(1)Li2Ti4 octahedra, edges with two equivalent O(1)Li2Ti4 octahedra, edges with two equivalent O(3)Li2Ti4 octahedra, edges with four equivalent O(2)LiTi5 octahedra, and edges with four equivalent O(4)LiTi5 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form OLiTi5 octahedra that share corners with six equivalent O(2)LiTi5 octahedra, edges with two equivalent O(2)LiTi5 octahedra, edges with two equivalent O(4)LiTi5 octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with four equivalent O(3)Li2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF card [CIF]
data_LiTi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.169
_cell_length_b   5.975
_cell_length_c   5.975
_cell_angle_alpha   120.056
_cell_angle_beta   125.258
_cell_angle_gamma   106.755
_symmetry_Int_Tables_number   1
_cell_volume   75.221
_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  0.007  0.500  0.004  1.0
  Ti  Ti1  1  0.038  0.501  0.519  1.0
  Ti  Ti2  1  0.976  1.000  0.004  1.0
  Ti  Ti3  1  0.976  1.000  0.471  1.0
  O  O4  1  0.482  1.000  0.237  1.0
  O  O5  1  0.545  0.500  0.772  1.0
  O  O6  1  0.481  1.000  0.745  1.0
  O  O7  1  0.494  0.500  0.247  1.0
[/CIF]
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