The material structure described by Li2Ti4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OLi2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted 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_Li2Ti4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   5.022
_cell_length_c   13.818
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   301.835
_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  1.000  1.000  0.145  1.0
  Li  Li1  1  1.000  1.000  0.355  1.0
  Li  Li2  1  0.000  0.000  0.645  1.0
  Li  Li3  1  0.000  0.000  0.855  1.0
  Ti  Ti4  1  0.333  0.667  0.025  1.0
  Ti  Ti5  1  0.333  0.667  0.312  1.0
  Ti  Ti6  1  0.333  0.667  0.525  1.0
  Ti  Ti7  1  0.333  0.667  0.812  1.0
  Ti  Ti8  1  0.667  0.333  0.188  1.0
  Ti  Ti9  1  0.667  0.333  0.688  1.0
  Ti  Ti10  1  0.667  0.333  0.475  1.0
  Ti  Ti11  1  0.667  0.333  0.975  1.0
  O  O12  1  1.000  0.662  0.750  1.0
  O  O13  1  0.026  0.643  0.418  1.0
  O  O14  1  0.357  0.974  0.918  1.0
  O  O15  1  0.000  0.338  0.250  1.0
  O  O16  1  0.026  0.383  0.918  1.0
  O  O17  1  0.357  0.383  0.418  1.0
  O  O18  1  0.338  0.338  0.750  1.0
  O  O19  1  0.383  0.357  0.082  1.0
  O  O20  1  0.617  0.974  0.418  1.0
  O  O21  1  0.338  1.000  0.250  1.0
  O  O22  1  0.383  0.026  0.582  1.0
  O  O23  1  0.617  0.643  0.918  1.0
  O  O24  1  0.662  0.662  0.250  1.0
  O  O25  1  0.643  0.617  0.582  1.0
  O  O26  1  0.974  0.617  0.082  1.0
  O  O27  1  0.643  0.026  0.082  1.0
  O  O28  1  0.662  0.000  0.750  1.0
  O  O29  1  0.974  0.357  0.582  1.0
[/CIF]
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The material structure described by Li2Ti4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OLi2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted 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_Li2Ti4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.022
_cell_length_b   5.022
_cell_length_c   13.818
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   301.835
_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  1.000  1.000  0.145  1.0
  Li  Li1  1  1.000  1.000  0.355  1.0
  Li  Li2  1  0.000  0.000  0.645  1.0
  Li  Li3  1  0.000  0.000  0.855  1.0
  Ti  Ti4  1  0.333  0.667  0.025  1.0
  Ti  Ti5  1  0.333  0.667  0.312  1.0
  Ti  Ti6  1  0.333  0.667  0.525  1.0
  Ti  Ti7  1  0.333  0.667  0.812  1.0
  Ti  Ti8  1  0.667  0.333  0.188  1.0
  Ti  Ti9  1  0.667  0.333  0.688  1.0
  Ti  Ti10  1  0.667  0.333  0.475  1.0
  Ti  Ti11  1  0.667  0.333  0.975  1.0
  O  O12  1  1.000  0.662  0.750  1.0
  O  O13  1  0.026  0.643  0.418  1.0
  O  O14  1  0.357  0.974  0.918  1.0
  O  O15  1  0.000  0.338  0.250  1.0
  O  O16  1  0.026  0.383  0.918  1.0
  O  O17  1  0.357  0.383  0.418  1.0
  O  O18  1  0.338  0.338  0.750  1.0
  O  O19  1  0.383  0.357  0.082  1.0
  O  O20  1  0.617  0.974  0.418  1.0
  O  O21  1  0.338  1.000  0.250  1.0
  O  O22  1  0.383  0.026  0.582  1.0
  O  O23  1  0.617  0.643  0.918  1.0
  O  O24  1  0.662  0.662  0.250  1.0
  O  O25  1  0.643  0.617  0.582  1.0
  O  O26  1  0.974  0.617  0.082  1.0
  O  O27  1  0.643  0.026  0.082  1.0
  O  O28  1  0.662  0.000  0.750  1.0
  O  O29  1  0.974  0.357  0.582  1.0
[/CIF]
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