The material described by Li2Ti3O6 crystallizes in the orthorhombic Fddd space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with five equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. is represented by the CIF file [CIF]
data_Li2Ti3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.590
_cell_length_b   9.023
_cell_length_c   5.180
_cell_angle_alpha   79.963
_cell_angle_beta   67.902
_cell_angle_gamma   32.135
_symmetry_Int_Tables_number   1
_cell_volume   211.223
_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  0.831  0.831  0.169  1.0
  Li  Li1  1  0.081  0.081  0.419  1.0
  Li  Li2  1  0.169  0.169  0.831  1.0
  Li  Li3  1  0.419  0.419  0.081  1.0
  Ti  Ti4  1  0.250  0.250  0.250  1.0
  Ti  Ti5  1  0.335  0.335  0.665  1.0
  Ti  Ti6  1  0.665  0.665  0.335  1.0
  Ti  Ti7  1  0.585  0.585  0.915  1.0
  Ti  Ti8  1  0.000  0.000  0.000  1.0
  Ti  Ti9  1  0.915  0.915  0.585  1.0
  O  O10  1  0.101  0.571  0.417  1.0
  O  O11  1  0.571  0.101  0.911  1.0
  O  O12  1  0.486  0.014  0.486  1.0
  O  O13  1  0.911  0.417  0.571  1.0
  O  O14  1  0.014  0.486  0.014  1.0
  O  O15  1  0.339  0.833  0.679  1.0
  O  O16  1  0.764  0.236  0.764  1.0
  O  O17  1  0.417  0.911  0.101  1.0
  O  O18  1  0.833  0.339  0.149  1.0
  O  O19  1  0.149  0.679  0.833  1.0
  O  O20  1  0.236  0.764  0.236  1.0
  O  O21  1  0.679  0.149  0.339  1.0
[/CIF]
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The material described by Li2Ti3O6 crystallizes in the orthorhombic Fddd space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with five equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. is represented by the CIF file [CIF]
data_Li2Ti3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.590
_cell_length_b   9.023
_cell_length_c   5.180
_cell_angle_alpha   79.963
_cell_angle_beta   67.902
_cell_angle_gamma   32.135
_symmetry_Int_Tables_number   1
_cell_volume   211.223
_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  0.831  0.831  0.169  1.0
  Li  Li1  1  0.081  0.081  0.419  1.0
  Li  Li2  1  0.169  0.169  0.831  1.0
  Li  Li3  1  0.419  0.419  0.081  1.0
  Ti  Ti4  1  0.250  0.250  0.250  1.0
  Ti  Ti5  1  0.335  0.335  0.665  1.0
  Ti  Ti6  1  0.665  0.665  0.335  1.0
  Ti  Ti7  1  0.585  0.585  0.915  1.0
  Ti  Ti8  1  0.000  0.000  0.000  1.0
  Ti  Ti9  1  0.915  0.915  0.585  1.0
  O  O10  1  0.101  0.571  0.417  1.0
  O  O11  1  0.571  0.101  0.911  1.0
  O  O12  1  0.486  0.014  0.486  1.0
  O  O13  1  0.911  0.417  0.571  1.0
  O  O14  1  0.014  0.486  0.014  1.0
  O  O15  1  0.339  0.833  0.679  1.0
  O  O16  1  0.764  0.236  0.764  1.0
  O  O17  1  0.417  0.911  0.101  1.0
  O  O18  1  0.833  0.339  0.149  1.0
  O  O19  1  0.149  0.679  0.833  1.0
  O  O20  1  0.236  0.764  0.236  1.0
  O  O21  1  0.679  0.149  0.339  1.0
[/CIF]
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