The compound described by Li3TiV3O8 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form LiO5 square pyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Li(3)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(4), one O(6), and two equivalent O(8) atoms to form LiO5 square pyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and two equivalent O(7) atoms to form LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-2°. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 11-24°. In the second V site, V(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 8-24°. In the third V site, V(3) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 8-11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(2), one Ti(1), and one V(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), one V(1), and one V(3) atom to form OLi2TiV2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiV2 octahedra,  a cornercorner with one O(5)LiTi2V2 trigonal bipyramid, corners with two equivalent O(2)Li2TiV2 trigonal bipyramids,  an edgeedge with one O(4)Li2TiV3 octahedra, edges with two equivalent O(6)Li3TiV2 octahedra, edges with two equivalent O(3)Li2V3 square pyramids,  an edgeedge with one O(7)Li2V3 trigonal bipyramid, and edges with two equivalent O(5)LiTi2V2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one V(2), and two equivalent V(1) atoms to form OLi2V3 square pyramids that share  a cornercorner with one O(4)Li2TiV3 octahedra, corners with two equivalent O(3)Li2V3 square pyramids,  a cornercorner with one O(7)Li2V3 trigonal bipyramid,  an edgeedge with one O(6)Li3TiV2 octahedra, edges with two equivalent O(4)Li2TiV3 octahedra,  an edgeedge with one O(5)LiTi2V2 trigonal bipyramid, edges with two equivalent O(2)Li2TiV2 trigonal bipyramids, and edges with two equivalent O(7)Li2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ti(1), one V(1), and two equivalent V(2) atoms to form OLi2TiV3 octahedra that share  a cornercorner with one O(6)Li3TiV2 octahedra, corners with two equivalent O(4)Li2TiV3 octahedra,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(7)Li2V3 trigonal bipyramid,  an edgeedge with one O(6)Li3TiV2 octahedra, edges with two equivalent O(3)Li2V3 square pyramids,  an edgeedge with one O(2)Li2TiV2 trigonal bipyramid, edges with two equivalent O(7)Li2V3 trigonal bipyramids, and edges with two equivalent O(5)LiTi2V2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Ti(1), one V(2), and one V(3) atom to form OLiTi2V2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiV2 octahedra,  a cornercorner with one O(2)Li2TiV2 trigonal bipyramid, corners with two equivalent O(5)LiTi2V2 trigonal bipyramids, edges with two equivalent O(4)Li2TiV3 octahedra, edges with two equivalent O(6)Li3TiV2 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one O(7)Li2V3 trigonal bipyramid, and edges with two equivalent O(2)Li2TiV2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), and two equivalent V(3) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(4)Li2TiV3 octahedra, corners with two equivalent O(6)Li3TiV2 octahedra,  a cornercorner with one O(2)Li2TiV2 trigonal bipyramid,  a cornercorner with one O(5)LiTi2V2 trigonal bipyramid,  an edgeedge with one O(4)Li2TiV3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(2)Li2TiV2 trigonal bipyramids, edges with two equivalent O(7)Li2V3 trigonal bipyramids, and edges with two equivalent O(5)LiTi2V2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-11°. In the seventh O site, O(7) is bonded to two equivalent Li(3), one V(1), one V(2), and one V(3) atom to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(4)Li2TiV3 octahedra,  a cornercorner with one O(3)Li2V3 square pyramid, corners with two equivalent O(7)Li2V3 trigonal bipyramids, edges with two equivalent O(4)Li2TiV3 octahedra, edges with two equivalent O(6)Li3TiV2 octahedra, edges with two equivalent O(3)Li2V3 square pyramids,  an edgeedge with one O(2)Li2TiV2 trigonal bipyramid, and  an edgeedge with one O(5)LiTi2V2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_Li3TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.082
_cell_length_b   6.512
_cell_length_c   6.631
_cell_angle_alpha   106.569
_cell_angle_beta   90.000
_cell_angle_gamma   108.248
_symmetry_Int_Tables_number   1
_cell_volume   159.661
_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  0.061  0.118  0.359  1.0
  Li  Li1  1  0.825  0.646  0.996  1.0
  Li  Li2  1  0.940  0.876  0.640  1.0
  O  O3  1  0.661  0.318  0.012  1.0
  O  O4  1  0.565  0.127  0.356  1.0
  O  O5  1  0.118  0.232  0.670  1.0
  O  O6  1  0.775  0.547  0.672  1.0
  O  O7  1  0.226  0.448  0.347  1.0
  O  O8  1  0.877  0.751  0.316  1.0
  O  O9  1  0.439  0.875  0.630  1.0
  O  O10  1  0.351  0.698  1.000  1.0
  Ti  Ti11  1  0.704  0.404  0.287  1.0
  V  V12  1  0.609  0.216  0.691  1.0
  V  V13  1  0.290  0.576  0.701  1.0
  V  V14  1  0.390  0.777  0.305  1.0
[/CIF]
.
The compound described by Li3TiV3O8 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form LiO5 square pyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Li(3)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(4), one O(6), and two equivalent O(8) atoms to form LiO5 square pyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and two equivalent O(7) atoms to form LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-2°. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 11-24°. In the second V site, V(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 8-24°. In the third V site, V(3) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 8-11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(2), one Ti(1), and one V(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), one V(1), and one V(3) atom to form OLi2TiV2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiV2 octahedra,  a cornercorner with one O(5)LiTi2V2 trigonal bipyramid, corners with two equivalent O(2)Li2TiV2 trigonal bipyramids,  an edgeedge with one O(4)Li2TiV3 octahedra, edges with two equivalent O(6)Li3TiV2 octahedra, edges with two equivalent O(3)Li2V3 square pyramids,  an edgeedge with one O(7)Li2V3 trigonal bipyramid, and edges with two equivalent O(5)LiTi2V2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one V(2), and two equivalent V(1) atoms to form OLi2V3 square pyramids that share  a cornercorner with one O(4)Li2TiV3 octahedra, corners with two equivalent O(3)Li2V3 square pyramids,  a cornercorner with one O(7)Li2V3 trigonal bipyramid,  an edgeedge with one O(6)Li3TiV2 octahedra, edges with two equivalent O(4)Li2TiV3 octahedra,  an edgeedge with one O(5)LiTi2V2 trigonal bipyramid, edges with two equivalent O(2)Li2TiV2 trigonal bipyramids, and edges with two equivalent O(7)Li2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ti(1), one V(1), and two equivalent V(2) atoms to form OLi2TiV3 octahedra that share  a cornercorner with one O(6)Li3TiV2 octahedra, corners with two equivalent O(4)Li2TiV3 octahedra,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(7)Li2V3 trigonal bipyramid,  an edgeedge with one O(6)Li3TiV2 octahedra, edges with two equivalent O(3)Li2V3 square pyramids,  an edgeedge with one O(2)Li2TiV2 trigonal bipyramid, edges with two equivalent O(7)Li2V3 trigonal bipyramids, and edges with two equivalent O(5)LiTi2V2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Ti(1), one V(2), and one V(3) atom to form OLiTi2V2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiV2 octahedra,  a cornercorner with one O(2)Li2TiV2 trigonal bipyramid, corners with two equivalent O(5)LiTi2V2 trigonal bipyramids, edges with two equivalent O(4)Li2TiV3 octahedra, edges with two equivalent O(6)Li3TiV2 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one O(7)Li2V3 trigonal bipyramid, and edges with two equivalent O(2)Li2TiV2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), and two equivalent V(3) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(4)Li2TiV3 octahedra, corners with two equivalent O(6)Li3TiV2 octahedra,  a cornercorner with one O(2)Li2TiV2 trigonal bipyramid,  a cornercorner with one O(5)LiTi2V2 trigonal bipyramid,  an edgeedge with one O(4)Li2TiV3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(2)Li2TiV2 trigonal bipyramids, edges with two equivalent O(7)Li2V3 trigonal bipyramids, and edges with two equivalent O(5)LiTi2V2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-11°. In the seventh O site, O(7) is bonded to two equivalent Li(3), one V(1), one V(2), and one V(3) atom to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(4)Li2TiV3 octahedra,  a cornercorner with one O(3)Li2V3 square pyramid, corners with two equivalent O(7)Li2V3 trigonal bipyramids, edges with two equivalent O(4)Li2TiV3 octahedra, edges with two equivalent O(6)Li3TiV2 octahedra, edges with two equivalent O(3)Li2V3 square pyramids,  an edgeedge with one O(2)Li2TiV2 trigonal bipyramid, and  an edgeedge with one O(5)LiTi2V2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_Li3TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.082
_cell_length_b   6.512
_cell_length_c   6.631
_cell_angle_alpha   106.569
_cell_angle_beta   90.000
_cell_angle_gamma   108.248
_symmetry_Int_Tables_number   1
_cell_volume   159.661
_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  0.061  0.118  0.359  1.0
  Li  Li1  1  0.825  0.646  0.996  1.0
  Li  Li2  1  0.940  0.876  0.640  1.0
  O  O3  1  0.661  0.318  0.012  1.0
  O  O4  1  0.565  0.127  0.356  1.0
  O  O5  1  0.118  0.232  0.670  1.0
  O  O6  1  0.775  0.547  0.672  1.0
  O  O7  1  0.226  0.448  0.347  1.0
  O  O8  1  0.877  0.751  0.316  1.0
  O  O9  1  0.439  0.875  0.630  1.0
  O  O10  1  0.351  0.698  1.000  1.0
  Ti  Ti11  1  0.704  0.404  0.287  1.0
  V  V12  1  0.609  0.216  0.691  1.0
  V  V13  1  0.290  0.576  0.701  1.0
  V  V14  1  0.390  0.777  0.305  1.0
[/CIF]
.