The material described by Li2TiV2O6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), two equivalent O(5), and three equivalent O(2) 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 Ti(1)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 4-17°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(6), and three equivalent O(1) 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 Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 4-5°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(5) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)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 7-16°. In the second V site, V(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent V(2) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(2)Li3TiV2 octahedra, corners with four equivalent O(6)Li2V3 square pyramids, edges with four equivalent O(1)Li3TiV2 octahedra, edges with four equivalent O(6)Li2V3 square pyramids, and edges with two equivalent O(4)LiTi2V trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to three equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(1)Li3TiV2 octahedra, corners with four equivalent O(5)Li2V3 square pyramids,  a cornercorner with one O(4)LiTi2V trigonal pyramid, edges with four equivalent O(2)Li3TiV2 octahedra, edges with four equivalent O(5)Li2V3 square pyramids, and edges with two equivalent O(4)LiTi2V trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Ti(1), and one V(2) atom to form OLiTi2V trigonal pyramids that share  a cornercorner with one O(2)Li3TiV2 octahedra, corners with two equivalent O(5)Li2V3 square pyramids, corners with three equivalent O(6)Li2V3 square pyramids, corners with two equivalent O(4)LiTi2V trigonal pyramids, edges with two equivalent O(1)Li3TiV2 octahedra, and edges with two equivalent O(2)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fifth O site, O(5) is bonded to two equivalent Li(1) and three equivalent V(1) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(2)Li3TiV2 octahedra, corners with two equivalent O(4)LiTi2V trigonal pyramids, edges with four equivalent O(2)Li3TiV2 octahedra, and edges with four equivalent O(5)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-7°. In the sixth O site, O(6) is bonded to two equivalent Li(2) and three equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(1)Li3TiV2 octahedra, corners with three equivalent O(4)LiTi2V trigonal pyramids, edges with four equivalent O(1)Li3TiV2 octahedra, and edges with four equivalent O(6)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 5-6°. is represented by the CIF file [CIF]
data_Li2TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.978
_cell_length_b   6.032
_cell_length_c   6.756
_cell_angle_alpha   76.965
_cell_angle_beta   77.270
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   115.166
_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  0.673  0.851  0.654  1.0
  Li  Li1  1  0.994  0.482  0.013  1.0
  O  O2  1  0.489  0.766  0.022  1.0
  O  O3  1  0.178  0.567  0.644  1.0
  O  O4  1  0.834  0.452  0.333  1.0
  O  O5  1  0.833  0.882  0.334  1.0
  O  O6  1  0.155  0.090  0.689  1.0
  O  O7  1  0.511  0.244  0.978  1.0
  Ti  Ti8  1  0.333  0.667  0.333  1.0
  V  V9  1  0.995  0.011  0.011  1.0
  V  V10  1  0.672  0.322  0.656  1.0
[/CIF]
.
The material described by Li2TiV2O6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), two equivalent O(5), and three equivalent O(2) 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 Ti(1)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 4-17°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(6), and three equivalent O(1) 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 Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 4-5°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(5) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)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 7-16°. In the second V site, V(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent V(2) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(2)Li3TiV2 octahedra, corners with four equivalent O(6)Li2V3 square pyramids, edges with four equivalent O(1)Li3TiV2 octahedra, edges with four equivalent O(6)Li2V3 square pyramids, and edges with two equivalent O(4)LiTi2V trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to three equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(1)Li3TiV2 octahedra, corners with four equivalent O(5)Li2V3 square pyramids,  a cornercorner with one O(4)LiTi2V trigonal pyramid, edges with four equivalent O(2)Li3TiV2 octahedra, edges with four equivalent O(5)Li2V3 square pyramids, and edges with two equivalent O(4)LiTi2V trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Ti(1), and one V(2) atom to form OLiTi2V trigonal pyramids that share  a cornercorner with one O(2)Li3TiV2 octahedra, corners with two equivalent O(5)Li2V3 square pyramids, corners with three equivalent O(6)Li2V3 square pyramids, corners with two equivalent O(4)LiTi2V trigonal pyramids, edges with two equivalent O(1)Li3TiV2 octahedra, and edges with two equivalent O(2)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fifth O site, O(5) is bonded to two equivalent Li(1) and three equivalent V(1) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(2)Li3TiV2 octahedra, corners with two equivalent O(4)LiTi2V trigonal pyramids, edges with four equivalent O(2)Li3TiV2 octahedra, and edges with four equivalent O(5)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-7°. In the sixth O site, O(6) is bonded to two equivalent Li(2) and three equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(1)Li3TiV2 octahedra, corners with three equivalent O(4)LiTi2V trigonal pyramids, edges with four equivalent O(1)Li3TiV2 octahedra, and edges with four equivalent O(6)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 5-6°. is represented by the CIF file [CIF]
data_Li2TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.978
_cell_length_b   6.032
_cell_length_c   6.756
_cell_angle_alpha   76.965
_cell_angle_beta   77.270
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   115.166
_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  0.673  0.851  0.654  1.0
  Li  Li1  1  0.994  0.482  0.013  1.0
  O  O2  1  0.489  0.766  0.022  1.0
  O  O3  1  0.178  0.567  0.644  1.0
  O  O4  1  0.834  0.452  0.333  1.0
  O  O5  1  0.833  0.882  0.334  1.0
  O  O6  1  0.155  0.090  0.689  1.0
  O  O7  1  0.511  0.244  0.978  1.0
  Ti  Ti8  1  0.333  0.667  0.333  1.0
  V  V9  1  0.995  0.011  0.011  1.0
  V  V10  1  0.672  0.322  0.656  1.0
[/CIF]
.