The material described by Li3Ti3VO8 crystallizes in the monoclinic C2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(5)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  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 Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Ti site, Ti(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)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 Ti(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)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 Ti(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)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 Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(9), two equivalent O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)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 Ti(3)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), two equivalent Li(2), one Ti(5), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(2)Li3Ti3 octahedra,  a cornercorner with one O(4)Li3Ti3 octahedra, corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid, edges with two equivalent O(5)Li2Ti2V square pyramids, edges with two equivalent O(7)Li2Ti2V square pyramids, edges with three equivalent O(11)Li2Ti2V square pyramids, and edges with four equivalent O(8)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(5), two equivalent Li(1), one Ti(4), and two equivalent Ti(2) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(1)Li3Ti3 octahedra,  a cornercorner with one O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(9)Li2Ti2V square pyramid, edges with two equivalent O(6)Li2Ti2V square pyramids, edges with two equivalent O(8)Li2Ti2V square pyramids, edges with three equivalent O(12)Li2Ti2V square pyramids, and edges with four equivalent O(7)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one Ti(4), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(2)Li3Ti3 octahedra,  a cornercorner with one O(3)Li3Ti3 octahedra, corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(11)Li2Ti2V square pyramid,  an edgeedge with one O(9)Li2Ti2V square pyramid, edges with two equivalent O(10)Li2Ti2V square pyramids, edges with two equivalent O(6)Li2Ti2V square pyramids, edges with two equivalent O(7)Li2Ti2V square pyramids, and edges with four equivalent O(5)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(1), one Ti(5), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(1)Li3Ti3 octahedra,  a cornercorner with one O(4)Li3Ti3 octahedra, corners with two equivalent O(2)Li3Ti3 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid,  an edgeedge with one O(12)Li2Ti2V square pyramid, edges with two equivalent O(5)Li2Ti2V square pyramids, edges with two equivalent O(8)Li2Ti2V square pyramids, edges with two equivalent O(9)Li2Ti2V square pyramids, and edges with four equivalent O(6)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(5), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(6)Li2Ti2V square pyramid,  a cornercorner with one O(7)Li2Ti2V square pyramid, corners with two equivalent O(10)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids, corners with three equivalent O(5)Li2Ti2V square pyramids,  an edgeedge with one O(1)Li3Ti3 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra,  an edgeedge with one O(11)Li2Ti2V square pyramid,  an edgeedge with one O(5)Li2Ti2V square pyramid,  an edgeedge with one O(8)Li2Ti2V square pyramid, and  an edgeedge with one O(9)Li2Ti2V square pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Ti(1), one Ti(4), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(5)Li2Ti2V square pyramid,  a cornercorner with one O(8)Li2Ti2V square pyramid, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(9)Li2Ti2V square pyramids, corners with three equivalent O(6)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li3Ti3 octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid,  an edgeedge with one O(12)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid, and  an edgeedge with one O(7)Li2Ti2V square pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), one Ti(2), one Ti(4), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(11)Li2Ti2V square pyramid,  a cornercorner with one O(12)Li2Ti2V square pyramid,  a cornercorner with one O(5)Li2Ti2V square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids,  an edgeedge with one O(1)Li3Ti3 octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(2)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid,  an edgeedge with one O(12)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid, and  an edgeedge with one O(7)Li2Ti2V square pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Ti(3), one Ti(5), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(11)Li2Ti2V square pyramid,  a cornercorner with one O(12)Li2Ti2V square pyramid,  a cornercorner with one O(6)Li2Ti2V square pyramid, corners with two equivalent O(5)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li3Ti3 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(1)Li3Ti3 octahedra,  an edgeedge with one O(11)Li2Ti2V square pyramid,  an edgeedge with one O(5)Li2Ti2V square pyramid,  an edgeedge with one O(8)Li2Ti2V square pyramid, and  an edgeedge with one O(9)Li2Ti2V square pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(1), two equivalent Ti(1), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(11)Li2Ti2V square pyramid, corners with two equivalent O(10)Li2Ti2V square pyramids, corners with two equivalent O(12)Li2Ti2V square pyramids, corners with four equivalent O(6)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li3Ti3 octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, edges with two equivalent O(5)Li2Ti2V square pyramids, and edges with two equivalent O(8)Li2Ti2V square pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(2), two equivalent Ti(1), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(12)Li2Ti2V square pyramid, corners with two equivalent O(11)Li2Ti2V square pyramids, corners with two equivalent O(9)Li2Ti2V square pyramids, corners with four equivalent O(5)Li2Ti2V square pyramids,  an edgeedge with one O(1)Li3Ti3 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(6)Li2Ti2V square pyramids, and edges with two equivalent O(7)Li2Ti2V square pyramids. In the eleventh O site, O(11) is bonded to two equivalent Li(2), two equivalent Ti(3), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(9)Li2Ti2V square pyramid, corners with two equivalent O(10)Li2Ti2V square pyramids, corners with two equivalent O(11)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with three equivalent O(1)Li3Ti3 octahedra, edges with two equivalent O(5)Li2Ti2V square pyramids, and edges with two equivalent O(8)Li2Ti2V square pyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(1), two equivalent Ti(2), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(10)Li2Ti2V square pyramid, corners with two equivalent O(12)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids, corners with two equivalent O(9)Li2Ti2V square pyramids,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with three equivalent O(2)Li3Ti3 octahedra, edges with two equivalent O(6)Li2Ti2V square pyramids, and edges with two equivalent O(7)Li2Ti2V square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.916
_cell_length_b   5.916
_cell_length_c   6.024
_cell_angle_alpha   60.629
_cell_angle_beta   60.626
_cell_angle_gamma   60.035
_symmetry_Int_Tables_number   1
_cell_volume   150.532
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  1.000  0.000  0.500  1.0
  O  O3  1  0.745  0.745  0.766  1.0
  O  O4  1  0.255  0.255  0.234  1.0
  O  O5  1  0.243  0.735  0.779  1.0
  O  O6  1  0.735  0.243  0.779  1.0
  O  O7  1  0.243  0.243  0.779  1.0
  O  O8  1  0.757  0.265  0.221  1.0
  O  O9  1  0.265  0.757  0.221  1.0
  O  O10  1  0.757  0.757  0.221  1.0
  Ti  Ti11  1  0.500  0.000  1.000  1.0
  Ti  Ti12  1  0.000  0.500  1.000  1.0
  Ti  Ti13  1  0.500  0.500  0.000  1.0
  V  V14  1  1.000  1.000  0.000  1.0
[/CIF]
.
The material described by Li3Ti3VO8 crystallizes in the monoclinic C2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(5)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  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 Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Ti site, Ti(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)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 Ti(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)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 Ti(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)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 Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(9), two equivalent O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)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 Ti(3)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), two equivalent Li(2), one Ti(5), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(2)Li3Ti3 octahedra,  a cornercorner with one O(4)Li3Ti3 octahedra, corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid, edges with two equivalent O(5)Li2Ti2V square pyramids, edges with two equivalent O(7)Li2Ti2V square pyramids, edges with three equivalent O(11)Li2Ti2V square pyramids, and edges with four equivalent O(8)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(5), two equivalent Li(1), one Ti(4), and two equivalent Ti(2) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(1)Li3Ti3 octahedra,  a cornercorner with one O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(9)Li2Ti2V square pyramid, edges with two equivalent O(6)Li2Ti2V square pyramids, edges with two equivalent O(8)Li2Ti2V square pyramids, edges with three equivalent O(12)Li2Ti2V square pyramids, and edges with four equivalent O(7)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one Ti(4), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(2)Li3Ti3 octahedra,  a cornercorner with one O(3)Li3Ti3 octahedra, corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(11)Li2Ti2V square pyramid,  an edgeedge with one O(9)Li2Ti2V square pyramid, edges with two equivalent O(10)Li2Ti2V square pyramids, edges with two equivalent O(6)Li2Ti2V square pyramids, edges with two equivalent O(7)Li2Ti2V square pyramids, and edges with four equivalent O(5)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(1), one Ti(5), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(1)Li3Ti3 octahedra,  a cornercorner with one O(4)Li3Ti3 octahedra, corners with two equivalent O(2)Li3Ti3 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid,  an edgeedge with one O(12)Li2Ti2V square pyramid, edges with two equivalent O(5)Li2Ti2V square pyramids, edges with two equivalent O(8)Li2Ti2V square pyramids, edges with two equivalent O(9)Li2Ti2V square pyramids, and edges with four equivalent O(6)Li2Ti2V square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(5), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(6)Li2Ti2V square pyramid,  a cornercorner with one O(7)Li2Ti2V square pyramid, corners with two equivalent O(10)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids, corners with three equivalent O(5)Li2Ti2V square pyramids,  an edgeedge with one O(1)Li3Ti3 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra,  an edgeedge with one O(11)Li2Ti2V square pyramid,  an edgeedge with one O(5)Li2Ti2V square pyramid,  an edgeedge with one O(8)Li2Ti2V square pyramid, and  an edgeedge with one O(9)Li2Ti2V square pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Ti(1), one Ti(4), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(5)Li2Ti2V square pyramid,  a cornercorner with one O(8)Li2Ti2V square pyramid, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(9)Li2Ti2V square pyramids, corners with three equivalent O(6)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li3Ti3 octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid,  an edgeedge with one O(12)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid, and  an edgeedge with one O(7)Li2Ti2V square pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), one Ti(2), one Ti(4), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(11)Li2Ti2V square pyramid,  a cornercorner with one O(12)Li2Ti2V square pyramid,  a cornercorner with one O(5)Li2Ti2V square pyramid, corners with two equivalent O(6)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids,  an edgeedge with one O(1)Li3Ti3 octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(2)Li3Ti3 octahedra,  an edgeedge with one O(10)Li2Ti2V square pyramid,  an edgeedge with one O(12)Li2Ti2V square pyramid,  an edgeedge with one O(6)Li2Ti2V square pyramid, and  an edgeedge with one O(7)Li2Ti2V square pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Ti(3), one Ti(5), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(11)Li2Ti2V square pyramid,  a cornercorner with one O(12)Li2Ti2V square pyramid,  a cornercorner with one O(6)Li2Ti2V square pyramid, corners with two equivalent O(5)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li3Ti3 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(1)Li3Ti3 octahedra,  an edgeedge with one O(11)Li2Ti2V square pyramid,  an edgeedge with one O(5)Li2Ti2V square pyramid,  an edgeedge with one O(8)Li2Ti2V square pyramid, and  an edgeedge with one O(9)Li2Ti2V square pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(1), two equivalent Ti(1), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(11)Li2Ti2V square pyramid, corners with two equivalent O(10)Li2Ti2V square pyramids, corners with two equivalent O(12)Li2Ti2V square pyramids, corners with four equivalent O(6)Li2Ti2V square pyramids,  an edgeedge with one O(2)Li3Ti3 octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, edges with two equivalent O(5)Li2Ti2V square pyramids, and edges with two equivalent O(8)Li2Ti2V square pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(2), two equivalent Ti(1), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(12)Li2Ti2V square pyramid, corners with two equivalent O(11)Li2Ti2V square pyramids, corners with two equivalent O(9)Li2Ti2V square pyramids, corners with four equivalent O(5)Li2Ti2V square pyramids,  an edgeedge with one O(1)Li3Ti3 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(6)Li2Ti2V square pyramids, and edges with two equivalent O(7)Li2Ti2V square pyramids. In the eleventh O site, O(11) is bonded to two equivalent Li(2), two equivalent Ti(3), and one V(2) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(9)Li2Ti2V square pyramid, corners with two equivalent O(10)Li2Ti2V square pyramids, corners with two equivalent O(11)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with three equivalent O(1)Li3Ti3 octahedra, edges with two equivalent O(5)Li2Ti2V square pyramids, and edges with two equivalent O(8)Li2Ti2V square pyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(1), two equivalent Ti(2), and one V(1) atom to form OLi2Ti2V square pyramids that share  a cornercorner with one O(10)Li2Ti2V square pyramid, corners with two equivalent O(12)Li2Ti2V square pyramids, corners with two equivalent O(7)Li2Ti2V square pyramids, corners with two equivalent O(8)Li2Ti2V square pyramids, corners with two equivalent O(9)Li2Ti2V square pyramids,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with three equivalent O(2)Li3Ti3 octahedra, edges with two equivalent O(6)Li2Ti2V square pyramids, and edges with two equivalent O(7)Li2Ti2V square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.916
_cell_length_b   5.916
_cell_length_c   6.024
_cell_angle_alpha   60.629
_cell_angle_beta   60.626
_cell_angle_gamma   60.035
_symmetry_Int_Tables_number   1
_cell_volume   150.532
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  1.000  0.000  0.500  1.0
  O  O3  1  0.745  0.745  0.766  1.0
  O  O4  1  0.255  0.255  0.234  1.0
  O  O5  1  0.243  0.735  0.779  1.0
  O  O6  1  0.735  0.243  0.779  1.0
  O  O7  1  0.243  0.243  0.779  1.0
  O  O8  1  0.757  0.265  0.221  1.0
  O  O9  1  0.265  0.757  0.221  1.0
  O  O10  1  0.757  0.757  0.221  1.0
  Ti  Ti11  1  0.500  0.000  1.000  1.0
  Ti  Ti12  1  0.000  0.500  1.000  1.0
  Ti  Ti13  1  0.500  0.500  0.000  1.0
  V  V14  1  1.000  1.000  0.000  1.0
[/CIF]
.