The compound described by LiTi3O6 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-19°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.566
_cell_length_b   8.830
_cell_length_c   5.404
_cell_angle_alpha   80.559
_cell_angle_beta   65.574
_cell_angle_gamma   33.867
_symmetry_Int_Tables_number   1
_cell_volume   216.666
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Ti  Ti2  1  0.581  0.581  0.919  1.0
  Ti  Ti3  1  0.669  0.669  0.331  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.919  0.919  0.581  1.0
  Ti  Ti6  1  0.331  0.331  0.669  1.0
  Ti  Ti7  1  0.250  0.250  0.250  1.0
  O  O8  1  0.461  0.877  0.109  1.0
  O  O9  1  0.877  0.461  0.553  1.0
  O  O10  1  0.789  0.373  0.141  1.0
  O  O11  1  0.218  0.782  0.218  1.0
  O  O12  1  0.373  0.789  0.697  1.0
  O  O13  1  0.697  0.141  0.373  1.0
  O  O14  1  0.109  0.553  0.461  1.0
  O  O15  1  0.782  0.218  0.782  1.0
  O  O16  1  0.141  0.697  0.789  1.0
  O  O17  1  0.468  0.032  0.468  1.0
  O  O18  1  0.553  0.109  0.877  1.0
  O  O19  1  0.032  0.468  0.032  1.0
[/CIF]
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The compound described by LiTi3O6 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-19°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.566
_cell_length_b   8.830
_cell_length_c   5.404
_cell_angle_alpha   80.559
_cell_angle_beta   65.574
_cell_angle_gamma   33.867
_symmetry_Int_Tables_number   1
_cell_volume   216.666
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Ti  Ti2  1  0.581  0.581  0.919  1.0
  Ti  Ti3  1  0.669  0.669  0.331  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.919  0.919  0.581  1.0
  Ti  Ti6  1  0.331  0.331  0.669  1.0
  Ti  Ti7  1  0.250  0.250  0.250  1.0
  O  O8  1  0.461  0.877  0.109  1.0
  O  O9  1  0.877  0.461  0.553  1.0
  O  O10  1  0.789  0.373  0.141  1.0
  O  O11  1  0.218  0.782  0.218  1.0
  O  O12  1  0.373  0.789  0.697  1.0
  O  O13  1  0.697  0.141  0.373  1.0
  O  O14  1  0.109  0.553  0.461  1.0
  O  O15  1  0.782  0.218  0.782  1.0
  O  O16  1  0.141  0.697  0.789  1.0
  O  O17  1  0.468  0.032  0.468  1.0
  O  O18  1  0.553  0.109  0.877  1.0
  O  O19  1  0.032  0.468  0.032  1.0
[/CIF]
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