The structure described by Li3TiV2O6 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with four equivalent Ti(1)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with four equivalent 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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third Li site, Li(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with four equivalent V(1)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(1)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second V site, V(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Ti(1), and two equivalent V(2) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(6)Li3Ti2V octahedra,  a cornercorner with one O(2)Li3TiV2 octahedra, corners with four equivalent O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(5)Li3Ti2V octahedra,  a cornercorner with one O(1)Li3TiV2 octahedra, corners with four equivalent O(3)Li3V3 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(6)Li3Ti2V octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with four equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(5)Li3Ti2V octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with four equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth O site, O(5) 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  a cornercorner with one O(2)Li3TiV2 octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with four equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one V(2) atom to form OLi3Ti2V octahedra that share  a cornercorner with one O(1)Li3TiV2 octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with four equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF card [CIF]
data_Li3TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.985
_cell_length_b   6.061
_cell_length_c   6.653
_cell_angle_alpha   104.086
_cell_angle_beta   102.910
_cell_angle_gamma   90.581
_symmetry_Int_Tables_number   1
_cell_volume   113.525
_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  0.664  0.840  0.335  1.0
  Li  Li1  1  0.996  0.501  0.995  1.0
  Li  Li2  1  0.335  0.161  0.670  1.0
  O  O3  1  0.493  0.240  0.019  1.0
  O  O4  1  0.823  0.409  0.649  1.0
  O  O5  1  0.839  0.915  0.673  1.0
  O  O6  1  0.510  0.761  0.003  1.0
  O  O7  1  0.166  0.562  0.331  1.0
  O  O8  1  0.157  0.109  0.325  1.0
  Ti  Ti9  1  0.671  0.342  0.340  1.0
  V  V10  1  0.334  0.666  0.667  1.0
  V  V11  1  0.988  0.993  0.992  1.0
[/CIF]
.
The structure described by Li3TiV2O6 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with four equivalent Ti(1)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with four equivalent 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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third Li site, Li(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with four equivalent V(1)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(1)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second V site, V(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Ti(1), and two equivalent V(2) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(6)Li3Ti2V octahedra,  a cornercorner with one O(2)Li3TiV2 octahedra, corners with four equivalent O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(5)Li3Ti2V octahedra,  a cornercorner with one O(1)Li3TiV2 octahedra, corners with four equivalent O(3)Li3V3 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(6)Li3Ti2V octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with four equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(5)Li3Ti2V octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with four equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth O site, O(5) 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  a cornercorner with one O(2)Li3TiV2 octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with four equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one V(2) atom to form OLi3Ti2V octahedra that share  a cornercorner with one O(1)Li3TiV2 octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with four equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(5)Li3Ti2V octahedra, edges with two equivalent O(6)Li3Ti2V octahedra, edges with two equivalent O(1)Li3TiV2 octahedra, edges with two equivalent O(2)Li3TiV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF card [CIF]
data_Li3TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.985
_cell_length_b   6.061
_cell_length_c   6.653
_cell_angle_alpha   104.086
_cell_angle_beta   102.910
_cell_angle_gamma   90.581
_symmetry_Int_Tables_number   1
_cell_volume   113.525
_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  0.664  0.840  0.335  1.0
  Li  Li1  1  0.996  0.501  0.995  1.0
  Li  Li2  1  0.335  0.161  0.670  1.0
  O  O3  1  0.493  0.240  0.019  1.0
  O  O4  1  0.823  0.409  0.649  1.0
  O  O5  1  0.839  0.915  0.673  1.0
  O  O6  1  0.510  0.761  0.003  1.0
  O  O7  1  0.166  0.562  0.331  1.0
  O  O8  1  0.157  0.109  0.325  1.0
  Ti  Ti9  1  0.671  0.342  0.340  1.0
  V  V10  1  0.334  0.666  0.667  1.0
  V  V11  1  0.988  0.993  0.992  1.0
[/CIF]
.