The structure described by LiTiNbO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. 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 Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 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. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Nb trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.103
_cell_length_b   6.103
_cell_length_c   6.103
_cell_angle_alpha   120.425
_cell_angle_beta   119.863
_cell_angle_gamma   89.751
_symmetry_Int_Tables_number   1
_cell_volume   160.416
_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  0.124  0.374  0.750  1.0
  Li  Li1  1  0.876  0.626  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.258  0.786  0.027  1.0
  O  O7  1  0.248  0.237  0.011  1.0
  O  O8  1  0.725  0.237  0.489  1.0
  O  O9  1  0.258  0.231  0.473  1.0
  O  O10  1  0.742  0.769  0.527  1.0
  O  O11  1  0.752  0.763  0.989  1.0
  O  O12  1  0.275  0.763  0.511  1.0
  O  O13  1  0.742  0.214  0.973  1.0
[/CIF]
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The structure described by LiTiNbO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. 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 Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 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. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Nb trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.103
_cell_length_b   6.103
_cell_length_c   6.103
_cell_angle_alpha   120.425
_cell_angle_beta   119.863
_cell_angle_gamma   89.751
_symmetry_Int_Tables_number   1
_cell_volume   160.416
_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  0.124  0.374  0.750  1.0
  Li  Li1  1  0.876  0.626  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.258  0.786  0.027  1.0
  O  O7  1  0.248  0.237  0.011  1.0
  O  O8  1  0.725  0.237  0.489  1.0
  O  O9  1  0.258  0.231  0.473  1.0
  O  O10  1  0.742  0.769  0.527  1.0
  O  O11  1  0.752  0.763  0.989  1.0
  O  O12  1  0.275  0.763  0.511  1.0
  O  O13  1  0.742  0.214  0.973  1.0
[/CIF]
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