The material described by Li2TiV3O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(5)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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with four equivalent V(4)O6 octahedra, edges with two equivalent Li(4)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 9-11°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(2)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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)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 9-11°. In the fifth V site, V(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one V(1), one V(2), and one V(4) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li2V3 square pyramid, corners with four equivalent O(1)Li2V3 square pyramids, and edges with four equivalent O(3)Li2TiV2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one V(5) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid, corners with four equivalent O(2)Li2V3 square pyramids, and edges with four equivalent O(4)Li2TiV2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one V(2), and one V(4) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(4)Li2TiV2 square pyramid, corners with four equivalent O(3)Li2TiV2 square pyramids, and edges with four equivalent O(1)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one V(3), and one V(5) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(3)Li2TiV2 square pyramid, corners with four equivalent O(4)Li2TiV2 square pyramids, and edges with four equivalent O(2)Li2V3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one V(5) atom. is represented by the CIF file [CIF]
data_Li2TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.979
_cell_length_c   6.036
_cell_angle_alpha   119.376
_cell_angle_beta   90.424
_cell_angle_gamma   119.381
_symmetry_Int_Tables_number   1
_cell_volume   153.598
_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  0.500  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  O  O2  1  0.731  0.463  0.215  1.0
  O  O3  1  0.269  0.537  0.785  1.0
  O  O4  1  0.232  0.460  0.214  1.0
  O  O5  1  0.768  0.540  0.786  1.0
  O  O6  1  0.738  0.988  0.206  1.0
  O  O7  1  0.239  0.981  0.207  1.0
  O  O8  1  0.761  0.019  0.793  1.0
  O  O9  1  0.262  0.012  0.794  1.0
  Ti  Ti10  1  1.000  0.000  0.000  1.0
  V  V11  1  0.500  1.000  1.000  1.0
  V  V12  1  0.500  0.500  0.000  1.0
  V  V13  1  0.000  0.500  1.000  1.0
[/CIF]
.
The material described by Li2TiV3O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(5)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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with four equivalent V(4)O6 octahedra, edges with two equivalent Li(4)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 9-11°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(2)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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)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 9-11°. In the fifth V site, V(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one V(1), one V(2), and one V(4) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li2V3 square pyramid, corners with four equivalent O(1)Li2V3 square pyramids, and edges with four equivalent O(3)Li2TiV2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one V(5) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid, corners with four equivalent O(2)Li2V3 square pyramids, and edges with four equivalent O(4)Li2TiV2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one V(2), and one V(4) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(4)Li2TiV2 square pyramid, corners with four equivalent O(3)Li2TiV2 square pyramids, and edges with four equivalent O(1)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one V(3), and one V(5) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(3)Li2TiV2 square pyramid, corners with four equivalent O(4)Li2TiV2 square pyramids, and edges with four equivalent O(2)Li2V3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one V(5) atom. is represented by the CIF file [CIF]
data_Li2TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.979
_cell_length_c   6.036
_cell_angle_alpha   119.376
_cell_angle_beta   90.424
_cell_angle_gamma   119.381
_symmetry_Int_Tables_number   1
_cell_volume   153.598
_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  0.500  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  O  O2  1  0.731  0.463  0.215  1.0
  O  O3  1  0.269  0.537  0.785  1.0
  O  O4  1  0.232  0.460  0.214  1.0
  O  O5  1  0.768  0.540  0.786  1.0
  O  O6  1  0.738  0.988  0.206  1.0
  O  O7  1  0.239  0.981  0.207  1.0
  O  O8  1  0.761  0.019  0.793  1.0
  O  O9  1  0.262  0.012  0.794  1.0
  Ti  Ti10  1  1.000  0.000  0.000  1.0
  V  V11  1  0.500  1.000  1.000  1.0
  V  V12  1  0.500  0.500  0.000  1.0
  V  V13  1  0.000  0.500  1.000  1.0
[/CIF]
.