The crystal structure described by Li3Ti4O8 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), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(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 Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Ti site, Ti(2) 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(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 Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Ti site, Ti(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one Ti(3) atom to form OLi2Ti3 square pyramids that share corners with two equivalent O(3)Li3Ti2 square pyramids, corners with seven equivalent O(1)Li2Ti3 square pyramids, edges with four equivalent O(2)Li2Ti4 octahedra, edges with two equivalent O(1)Li2Ti3 square pyramids, and edges with two equivalent O(3)Li3Ti2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(2)Li2Ti4 octahedra, edges with four equivalent O(3)Li3Ti2 square pyramids, and edges with eight equivalent O(1)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Ti(2) atoms to form OLi3Ti2 square pyramids that share corners with four equivalent O(1)Li2Ti3 square pyramids, corners with five equivalent O(3)Li3Ti2 square pyramids, edges with four equivalent O(2)Li2Ti4 octahedra, and edges with four equivalent O(1)Li2Ti3 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   5.877
_cell_length_c   5.800
_cell_angle_alpha   60.500
_cell_angle_beta   60.500
_cell_angle_gamma   59.213
_symmetry_Int_Tables_number   1
_cell_volume   141.823
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.250  0.758  0.742  1.0
  O  O8  1  0.758  0.250  0.742  1.0
  O  O9  1  0.750  0.750  0.244  1.0
  O  O10  1  0.244  0.244  0.284  1.0
  O  O11  1  0.756  0.756  0.716  1.0
  O  O12  1  0.250  0.250  0.756  1.0
  O  O13  1  0.242  0.750  0.258  1.0
  O  O14  1  0.750  0.242  0.258  1.0
[/CIF]
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The crystal structure described by Li3Ti4O8 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), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(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 Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Ti site, Ti(2) 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(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 Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Ti site, Ti(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one Ti(3) atom to form OLi2Ti3 square pyramids that share corners with two equivalent O(3)Li3Ti2 square pyramids, corners with seven equivalent O(1)Li2Ti3 square pyramids, edges with four equivalent O(2)Li2Ti4 octahedra, edges with two equivalent O(1)Li2Ti3 square pyramids, and edges with two equivalent O(3)Li3Ti2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(2)Li2Ti4 octahedra, edges with four equivalent O(3)Li3Ti2 square pyramids, and edges with eight equivalent O(1)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Ti(2) atoms to form OLi3Ti2 square pyramids that share corners with four equivalent O(1)Li2Ti3 square pyramids, corners with five equivalent O(3)Li3Ti2 square pyramids, edges with four equivalent O(2)Li2Ti4 octahedra, and edges with four equivalent O(1)Li2Ti3 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   5.877
_cell_length_c   5.800
_cell_angle_alpha   60.500
_cell_angle_beta   60.500
_cell_angle_gamma   59.213
_symmetry_Int_Tables_number   1
_cell_volume   141.823
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.250  0.758  0.742  1.0
  O  O8  1  0.758  0.250  0.742  1.0
  O  O9  1  0.750  0.750  0.244  1.0
  O  O10  1  0.244  0.244  0.284  1.0
  O  O11  1  0.756  0.756  0.716  1.0
  O  O12  1  0.250  0.250  0.756  1.0
  O  O13  1  0.242  0.750  0.258  1.0
  O  O14  1  0.750  0.242  0.258  1.0
[/CIF]
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