The structure described by Li2TiVO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share corners with six equivalent O(1)Li3TiV2 octahedra; edges with four equivalent O(1)Li3TiV2 octahedra; and edges with eight O(2,2,2)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six equivalent O(2)Li3Ti2V octahedra, edges with four equivalent O(2)Li3Ti2V octahedra, and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.131
_cell_length_b   4.131
_cell_length_c   5.175
_cell_angle_alpha   113.516
_cell_angle_beta   113.520
_cell_angle_gamma   90.009
_symmetry_Int_Tables_number   1
_cell_volume   72.889
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  1.000  1.0
  O  O2  1  0.984  0.484  0.967  1.0
  O  O3  1  0.516  0.016  0.033  1.0
  O  O4  1  0.751  0.751  0.503  1.0
  O  O5  1  0.249  0.249  0.497  1.0
  Ti  Ti6  1  0.750  0.250  0.500  1.0
  V  V7  1  0.000  0.000  1.000  1.0
[/CIF]
.
The structure described by Li2TiVO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share corners with six equivalent O(1)Li3TiV2 octahedra; edges with four equivalent O(1)Li3TiV2 octahedra; and edges with eight O(2,2,2)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six equivalent O(2)Li3Ti2V octahedra, edges with four equivalent O(2)Li3Ti2V octahedra, and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.131
_cell_length_b   4.131
_cell_length_c   5.175
_cell_angle_alpha   113.516
_cell_angle_beta   113.520
_cell_angle_gamma   90.009
_symmetry_Int_Tables_number   1
_cell_volume   72.889
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  1.000  1.0
  O  O2  1  0.984  0.484  0.967  1.0
  O  O3  1  0.516  0.016  0.033  1.0
  O  O4  1  0.751  0.751  0.503  1.0
  O  O5  1  0.249  0.249  0.497  1.0
  Ti  Ti6  1  0.750  0.250  0.500  1.0
  V  V7  1  0.000  0.000  1.000  1.0
[/CIF]
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