The crystal structure described by Li2TiVO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Ti(1), one V(1), and one V(2) atom to form OLi3TiV2 octahedra that share corners with two equivalent O(1)Li3TiV2 octahedra, corners with two equivalent O(2)Li3TiV2 octahedra, corners with two equivalent O(3)Li3TiV2 octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with four equivalent O(4)Li3Ti2V octahedra, and edges with four equivalent O(5)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ti(2), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(2)Li3TiV2 octahedra,  a cornercorner with one O(3)Li3TiV2 octahedra, corners with four equivalent O(1)Li3TiV2 octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, and edges with six equivalent O(4)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(1), one Ti(2), and two equivalent V(2) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(2)Li3TiV2 octahedra,  a cornercorner with one O(3)Li3TiV2 octahedra, corners with four equivalent O(1)Li3TiV2 octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(4)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, and edges with six equivalent O(5)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ti(2), and one V(1) atom to form OLi3Ti2V octahedra that share corners with three equivalent O(4)Li3Ti2V octahedra, corners with three equivalent O(5)Li3Ti2V octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(4)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with three equivalent O(2)Li3TiV2 octahedra, and edges with four equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ti(2), and one V(2) atom to form OLi3Ti2V octahedra that share corners with three equivalent O(4)Li3Ti2V octahedra, corners with three equivalent O(5)Li3Ti2V octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with three equivalent O(3)Li3TiV2 octahedra, and edges with four equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.966
_cell_length_b   5.173
_cell_length_c   5.234
_cell_angle_alpha   109.153
_cell_angle_beta   90.001
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   75.861
_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  0.500  0.500  1.000  1.0
  Li  Li1  1  1.000  1.000  1.000  1.0
  O  O2  1  1.000  0.260  0.732  1.0
  O  O3  1  1.000  0.740  0.268  1.0
  O  O4  1  0.500  0.734  0.733  1.0
  O  O5  1  0.500  0.266  0.267  1.0
  Ti  Ti6  1  0.000  0.500  0.500  1.0
  V  V7  1  0.500  0.000  0.500  1.0
[/CIF]
.
The crystal structure described by Li2TiVO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Ti(1), one V(1), and one V(2) atom to form OLi3TiV2 octahedra that share corners with two equivalent O(1)Li3TiV2 octahedra, corners with two equivalent O(2)Li3TiV2 octahedra, corners with two equivalent O(3)Li3TiV2 octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with four equivalent O(4)Li3Ti2V octahedra, and edges with four equivalent O(5)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ti(2), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(2)Li3TiV2 octahedra,  a cornercorner with one O(3)Li3TiV2 octahedra, corners with four equivalent O(1)Li3TiV2 octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, and edges with six equivalent O(4)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(1), one Ti(2), and two equivalent V(2) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(2)Li3TiV2 octahedra,  a cornercorner with one O(3)Li3TiV2 octahedra, corners with four equivalent O(1)Li3TiV2 octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(4)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, and edges with six equivalent O(5)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ti(2), and one V(1) atom to form OLi3Ti2V octahedra that share corners with three equivalent O(4)Li3Ti2V octahedra, corners with three equivalent O(5)Li3Ti2V octahedra,  an edgeedge with one O(3)Li3TiV2 octahedra, edges with two equivalent O(4)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with three equivalent O(2)Li3TiV2 octahedra, and edges with four equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ti(2), and one V(2) atom to form OLi3Ti2V octahedra that share corners with three equivalent O(4)Li3Ti2V octahedra, corners with three equivalent O(5)Li3Ti2V octahedra,  an edgeedge with one O(2)Li3TiV2 octahedra, edges with two equivalent O(4)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with three equivalent O(3)Li3TiV2 octahedra, and edges with four equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.966
_cell_length_b   5.173
_cell_length_c   5.234
_cell_angle_alpha   109.153
_cell_angle_beta   90.001
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   75.861
_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  0.500  0.500  1.000  1.0
  Li  Li1  1  1.000  1.000  1.000  1.0
  O  O2  1  1.000  0.260  0.732  1.0
  O  O3  1  1.000  0.740  0.268  1.0
  O  O4  1  0.500  0.734  0.733  1.0
  O  O5  1  0.500  0.266  0.267  1.0
  Ti  Ti6  1  0.000  0.500  0.500  1.0
  V  V7  1  0.500  0.000  0.500  1.0
[/CIF]
.