The crystal structure described by Li2TiV3O8 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(8), and two equivalent O(5) atoms to form LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one O(1), one O(7), one O(8), and two equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 5°. Ti(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 12°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(3), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li2V3 square pyramids,  a cornercorner with one O(4)Li2V3 trigonal bipyramid,  a cornercorner with one O(7)LiTiV3 trigonal bipyramid,  an edgeedge with one O(8)Li2TiV2 square pyramid,  an edgeedge with one O(2)LiTi2V2 trigonal bipyramid, edges with two equivalent O(5)Li2TiV2 trigonal bipyramids, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(7)LiTiV3 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), one V(1), and one V(3) atom to form OLiTi2V2 trigonal bipyramids that share  a cornercorner with one O(8)Li2TiV2 square pyramid,  a cornercorner with one O(5)Li2TiV2 trigonal bipyramid, corners with two equivalent O(2)LiTi2V2 trigonal bipyramids,  an edgeedge with one O(1)Li2V3 square pyramid, edges with two equivalent O(8)Li2TiV2 square pyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid, edges with two equivalent O(5)Li2TiV2 trigonal bipyramids, and edges with two equivalent O(7)LiTiV3 trigonal bipyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), one V(2), and one V(3) atom to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(7)LiTiV3 trigonal bipyramid, corners with two equivalent O(4)Li2V3 trigonal bipyramids, edges with two equivalent O(8)Li2TiV2 square pyramids, edges with two equivalent O(1)Li2V3 square pyramids,  an edgeedge with one O(5)Li2TiV2 trigonal bipyramid,  an edgeedge with one O(2)LiTi2V2 trigonal bipyramid, and edges with two equivalent O(7)LiTiV3 trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 trigonal bipyramids that share  a cornercorner with one O(8)Li2TiV2 square pyramid,  a cornercorner with one O(2)LiTi2V2 trigonal bipyramid, corners with two equivalent O(5)Li2TiV2 trigonal bipyramids, edges with two equivalent O(8)Li2TiV2 square pyramids, edges with two equivalent O(1)Li2V3 square pyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid,  an edgeedge with one O(7)LiTiV3 trigonal bipyramid, and edges with two equivalent O(2)LiTi2V2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a linear geometry to one Ti(1) and one V(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Ti(1), one V(2), and two equivalent V(3) atoms to form OLiTiV3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 trigonal bipyramid, corners with two equivalent O(7)LiTiV3 trigonal bipyramids,  an edgeedge with one O(8)Li2TiV2 square pyramid, edges with two equivalent O(1)Li2V3 square pyramids,  an edgeedge with one O(5)Li2TiV2 trigonal bipyramid, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(2)LiTi2V2 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent V(1) atoms to form OLi2TiV2 square pyramids that share corners with two equivalent O(8)Li2TiV2 square pyramids,  a cornercorner with one O(5)Li2TiV2 trigonal bipyramid,  a cornercorner with one O(2)LiTi2V2 trigonal bipyramid,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(7)LiTiV3 trigonal bipyramid, edges with two equivalent O(5)Li2TiV2 trigonal bipyramids, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(2)LiTi2V2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.441
_cell_length_b   6.441
_cell_length_c   6.583
_cell_angle_alpha   73.249
_cell_angle_beta   73.249
_cell_angle_gamma   36.621
_symmetry_Int_Tables_number   1
_cell_volume   155.237
_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  0.941  0.941  0.356  1.0
  Li  Li1  1  0.057  0.057  0.652  1.0
  Ti  Ti2  1  0.296  0.296  0.282  1.0
  V  V3  1  0.610  0.610  0.304  1.0
  V  V4  1  0.389  0.389  0.700  1.0
  V  V5  1  0.708  0.708  0.717  1.0
  O  O6  1  0.874  0.874  0.676  1.0
  O  O7  1  0.774  0.774  0.345  1.0
  O  O8  1  0.650  0.650  0.989  1.0
  O  O9  1  0.562  0.562  0.628  1.0
  O  O10  1  0.435  0.435  0.360  1.0
  O  O11  1  0.353  0.353  0.007  1.0
  O  O12  1  0.228  0.228  0.663  1.0
  O  O13  1  0.123  0.123  0.320  1.0
[/CIF]
.
The crystal structure described by Li2TiV3O8 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(8), and two equivalent O(5) atoms to form LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one O(1), one O(7), one O(8), and two equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 5°. Ti(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 12°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(3), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li2V3 square pyramids,  a cornercorner with one O(4)Li2V3 trigonal bipyramid,  a cornercorner with one O(7)LiTiV3 trigonal bipyramid,  an edgeedge with one O(8)Li2TiV2 square pyramid,  an edgeedge with one O(2)LiTi2V2 trigonal bipyramid, edges with two equivalent O(5)Li2TiV2 trigonal bipyramids, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(7)LiTiV3 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), one V(1), and one V(3) atom to form OLiTi2V2 trigonal bipyramids that share  a cornercorner with one O(8)Li2TiV2 square pyramid,  a cornercorner with one O(5)Li2TiV2 trigonal bipyramid, corners with two equivalent O(2)LiTi2V2 trigonal bipyramids,  an edgeedge with one O(1)Li2V3 square pyramid, edges with two equivalent O(8)Li2TiV2 square pyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid, edges with two equivalent O(5)Li2TiV2 trigonal bipyramids, and edges with two equivalent O(7)LiTiV3 trigonal bipyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), one V(2), and one V(3) atom to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(7)LiTiV3 trigonal bipyramid, corners with two equivalent O(4)Li2V3 trigonal bipyramids, edges with two equivalent O(8)Li2TiV2 square pyramids, edges with two equivalent O(1)Li2V3 square pyramids,  an edgeedge with one O(5)Li2TiV2 trigonal bipyramid,  an edgeedge with one O(2)LiTi2V2 trigonal bipyramid, and edges with two equivalent O(7)LiTiV3 trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 trigonal bipyramids that share  a cornercorner with one O(8)Li2TiV2 square pyramid,  a cornercorner with one O(2)LiTi2V2 trigonal bipyramid, corners with two equivalent O(5)Li2TiV2 trigonal bipyramids, edges with two equivalent O(8)Li2TiV2 square pyramids, edges with two equivalent O(1)Li2V3 square pyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid,  an edgeedge with one O(7)LiTiV3 trigonal bipyramid, and edges with two equivalent O(2)LiTi2V2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a linear geometry to one Ti(1) and one V(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Ti(1), one V(2), and two equivalent V(3) atoms to form OLiTiV3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 trigonal bipyramid, corners with two equivalent O(7)LiTiV3 trigonal bipyramids,  an edgeedge with one O(8)Li2TiV2 square pyramid, edges with two equivalent O(1)Li2V3 square pyramids,  an edgeedge with one O(5)Li2TiV2 trigonal bipyramid, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(2)LiTi2V2 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent V(1) atoms to form OLi2TiV2 square pyramids that share corners with two equivalent O(8)Li2TiV2 square pyramids,  a cornercorner with one O(5)Li2TiV2 trigonal bipyramid,  a cornercorner with one O(2)LiTi2V2 trigonal bipyramid,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(7)LiTiV3 trigonal bipyramid, edges with two equivalent O(5)Li2TiV2 trigonal bipyramids, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(2)LiTi2V2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.441
_cell_length_b   6.441
_cell_length_c   6.583
_cell_angle_alpha   73.249
_cell_angle_beta   73.249
_cell_angle_gamma   36.621
_symmetry_Int_Tables_number   1
_cell_volume   155.237
_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  0.941  0.941  0.356  1.0
  Li  Li1  1  0.057  0.057  0.652  1.0
  Ti  Ti2  1  0.296  0.296  0.282  1.0
  V  V3  1  0.610  0.610  0.304  1.0
  V  V4  1  0.389  0.389  0.700  1.0
  V  V5  1  0.708  0.708  0.717  1.0
  O  O6  1  0.874  0.874  0.676  1.0
  O  O7  1  0.774  0.774  0.345  1.0
  O  O8  1  0.650  0.650  0.989  1.0
  O  O9  1  0.562  0.562  0.628  1.0
  O  O10  1  0.435  0.435  0.360  1.0
  O  O11  1  0.353  0.353  0.007  1.0
  O  O12  1  0.228  0.228  0.663  1.0
  O  O13  1  0.123  0.123  0.320  1.0
[/CIF]
.