The material structure described by Li4Ti3V3O12 crystallizes in the triclinic P-1 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(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share 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 Ti(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share 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 V(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(1)Li2TiV2 square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(5)Li2TiV2 square pyramids,  an edgeedge with one O(6)Li2Ti2V square pyramid, edges with two equivalent O(3)Li2Ti2V square pyramids, edges with two equivalent O(4)Li2TiV2 square pyramids, and edges with three equivalent O(2)Li2Ti2V square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Ti(1), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(2)Li2Ti2V square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(3)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid,  an edgeedge with one O(5)Li2TiV2 square pyramid, edges with two equivalent O(4)Li2TiV2 square pyramids, and edges with three equivalent O(1)Li2TiV2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(3)Li2Ti2V square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(2)Li2Ti2V square pyramids,  an edgeedge with one O(4)Li2TiV2 square pyramid, edges with two equivalent O(6)Li2Ti2V square pyramids, edges with two equivalent O(1)Li2TiV2 square pyramids, and edges with three equivalent O(5)Li2TiV2 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(4)Li2TiV2 square pyramid, corners with two equivalent O(2)Li2Ti2V square pyramids, corners with two equivalent O(3)Li2Ti2V square pyramids, corners with two equivalent O(1)Li2TiV2 square pyramids, corners with two equivalent O(5)Li2TiV2 square pyramids,  an edgeedge with one O(3)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid,  an edgeedge with one O(4)Li2TiV2 square pyramid,  an edgeedge with one O(5)Li2TiV2 square pyramid, edges with two equivalent O(2)Li2Ti2V square pyramids, and edges with two equivalent O(1)Li2TiV2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(2), and two equivalent V(2) atoms to form OLi2TiV2 square pyramids that share  a cornercorner with one O(5)Li2TiV2 square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(1)Li2TiV2 square pyramids,  an edgeedge with one O(2)Li2Ti2V square pyramid,  an edgeedge with one O(4)Li2TiV2 square pyramid,  an edgeedge with one O(5)Li2TiV2 square pyramid, edges with two equivalent O(6)Li2Ti2V square pyramids, and edges with three equivalent O(3)Li2Ti2V square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Ti(1), one Ti(2), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(6)Li2Ti2V square pyramid, corners with two equivalent O(2)Li2Ti2V square pyramids, corners with two equivalent O(3)Li2Ti2V square pyramids, corners with two equivalent O(1)Li2TiV2 square pyramids, corners with two equivalent O(5)Li2TiV2 square pyramids,  an edgeedge with one O(2)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid,  an edgeedge with one O(1)Li2TiV2 square pyramid,  an edgeedge with one O(4)Li2TiV2 square pyramid, edges with two equivalent O(3)Li2Ti2V square pyramids, and edges with two equivalent O(5)Li2TiV2 square pyramids. is represented by the CIF file [CIF]
data_Li4Ti3V3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.190
_cell_length_b   6.050
_cell_length_c   7.913
_cell_angle_alpha   77.748
_cell_angle_beta   77.105
_cell_angle_gamma   72.979
_symmetry_Int_Tables_number   1
_cell_volume   228.708
_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  0.502  0.166  0.335  1.0
  Li  Li1  1  0.498  0.834  0.665  1.0
  Li  Li2  1  0.997  0.334  0.167  1.0
  Li  Li3  1  0.003  0.666  0.833  1.0
  Ti  Ti4  1  0.507  0.332  0.668  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Ti  Ti6  1  0.493  0.668  0.332  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  V  V8  1  0.997  0.169  0.832  1.0
  V  V9  1  0.003  0.831  0.168  1.0
  O  O10  1  0.756  0.482  0.736  1.0
  O  O11  1  0.275  0.641  0.579  1.0
  O  O12  1  0.725  0.359  0.421  1.0
  O  O13  1  0.728  0.015  0.764  1.0
  O  O14  1  0.244  0.518  0.264  1.0
  O  O15  1  0.260  0.190  0.595  1.0
  O  O16  1  0.755  0.139  0.076  1.0
  O  O17  1  0.740  0.810  0.405  1.0
  O  O18  1  0.263  0.313  0.906  1.0
  O  O19  1  0.272  0.985  0.236  1.0
  O  O20  1  0.737  0.687  0.094  1.0
  O  O21  1  0.245  0.861  0.924  1.0
[/CIF]
.
The material structure described by Li4Ti3V3O12 crystallizes in the triclinic P-1 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(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share 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 Ti(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share 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 V(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(1)Li2TiV2 square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(5)Li2TiV2 square pyramids,  an edgeedge with one O(6)Li2Ti2V square pyramid, edges with two equivalent O(3)Li2Ti2V square pyramids, edges with two equivalent O(4)Li2TiV2 square pyramids, and edges with three equivalent O(2)Li2Ti2V square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Ti(1), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(2)Li2Ti2V square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(3)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid,  an edgeedge with one O(5)Li2TiV2 square pyramid, edges with two equivalent O(4)Li2TiV2 square pyramids, and edges with three equivalent O(1)Li2TiV2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(3)Li2Ti2V square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(2)Li2Ti2V square pyramids,  an edgeedge with one O(4)Li2TiV2 square pyramid, edges with two equivalent O(6)Li2Ti2V square pyramids, edges with two equivalent O(1)Li2TiV2 square pyramids, and edges with three equivalent O(5)Li2TiV2 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share  a cornercorner with one O(4)Li2TiV2 square pyramid, corners with two equivalent O(2)Li2Ti2V square pyramids, corners with two equivalent O(3)Li2Ti2V square pyramids, corners with two equivalent O(1)Li2TiV2 square pyramids, corners with two equivalent O(5)Li2TiV2 square pyramids,  an edgeedge with one O(3)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid,  an edgeedge with one O(4)Li2TiV2 square pyramid,  an edgeedge with one O(5)Li2TiV2 square pyramid, edges with two equivalent O(2)Li2Ti2V square pyramids, and edges with two equivalent O(1)Li2TiV2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(2), and two equivalent V(2) atoms to form OLi2TiV2 square pyramids that share  a cornercorner with one O(5)Li2TiV2 square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(4)Li2TiV2 square pyramids, corners with four equivalent O(1)Li2TiV2 square pyramids,  an edgeedge with one O(2)Li2Ti2V square pyramid,  an edgeedge with one O(4)Li2TiV2 square pyramid,  an edgeedge with one O(5)Li2TiV2 square pyramid, edges with two equivalent O(6)Li2Ti2V square pyramids, and edges with three equivalent O(3)Li2Ti2V square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Ti(1), one Ti(2), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(6)Li2Ti2V square pyramid, corners with two equivalent O(2)Li2Ti2V square pyramids, corners with two equivalent O(3)Li2Ti2V square pyramids, corners with two equivalent O(1)Li2TiV2 square pyramids, corners with two equivalent O(5)Li2TiV2 square pyramids,  an edgeedge with one O(2)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid,  an edgeedge with one O(1)Li2TiV2 square pyramid,  an edgeedge with one O(4)Li2TiV2 square pyramid, edges with two equivalent O(3)Li2Ti2V square pyramids, and edges with two equivalent O(5)Li2TiV2 square pyramids. is represented by the CIF file [CIF]
data_Li4Ti3V3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.190
_cell_length_b   6.050
_cell_length_c   7.913
_cell_angle_alpha   77.748
_cell_angle_beta   77.105
_cell_angle_gamma   72.979
_symmetry_Int_Tables_number   1
_cell_volume   228.708
_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  0.502  0.166  0.335  1.0
  Li  Li1  1  0.498  0.834  0.665  1.0
  Li  Li2  1  0.997  0.334  0.167  1.0
  Li  Li3  1  0.003  0.666  0.833  1.0
  Ti  Ti4  1  0.507  0.332  0.668  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Ti  Ti6  1  0.493  0.668  0.332  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  V  V8  1  0.997  0.169  0.832  1.0
  V  V9  1  0.003  0.831  0.168  1.0
  O  O10  1  0.756  0.482  0.736  1.0
  O  O11  1  0.275  0.641  0.579  1.0
  O  O12  1  0.725  0.359  0.421  1.0
  O  O13  1  0.728  0.015  0.764  1.0
  O  O14  1  0.244  0.518  0.264  1.0
  O  O15  1  0.260  0.190  0.595  1.0
  O  O16  1  0.755  0.139  0.076  1.0
  O  O17  1  0.740  0.810  0.405  1.0
  O  O18  1  0.263  0.313  0.906  1.0
  O  O19  1  0.272  0.985  0.236  1.0
  O  O20  1  0.737  0.687  0.094  1.0
  O  O21  1  0.245  0.861  0.924  1.0
[/CIF]
.