The crystal structure described by Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.049
_cell_length_b   6.049
_cell_length_c   6.049
_cell_angle_alpha   60.079
_cell_angle_beta   60.079
_cell_angle_gamma   60.079
_symmetry_Int_Tables_number   1
_cell_volume   156.786
_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  0.125  0.125  0.125  1.0
  Li  Li1  1  0.875  0.875  0.875  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.264  0.264  0.264  1.0
  O  O7  1  0.256  0.256  0.717  1.0
  O  O8  1  0.717  0.256  0.256  1.0
  O  O9  1  0.256  0.717  0.256  1.0
  O  O10  1  0.744  0.283  0.744  1.0
  O  O11  1  0.283  0.744  0.744  1.0
  O  O12  1  0.744  0.744  0.283  1.0
  O  O13  1  0.736  0.736  0.736  1.0
[/CIF]
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The crystal structure described by Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.049
_cell_length_b   6.049
_cell_length_c   6.049
_cell_angle_alpha   60.079
_cell_angle_beta   60.079
_cell_angle_gamma   60.079
_symmetry_Int_Tables_number   1
_cell_volume   156.786
_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  0.125  0.125  0.125  1.0
  Li  Li1  1  0.875  0.875  0.875  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.264  0.264  0.264  1.0
  O  O7  1  0.256  0.256  0.717  1.0
  O  O8  1  0.717  0.256  0.256  1.0
  O  O9  1  0.256  0.717  0.256  1.0
  O  O10  1  0.744  0.283  0.744  1.0
  O  O11  1  0.283  0.744  0.744  1.0
  O  O12  1  0.744  0.744  0.283  1.0
  O  O13  1  0.736  0.736  0.736  1.0
[/CIF]
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