The structure described by LiTi2VO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Ti(2)O4 tetrahedra, corners with four equivalent Ti(1)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and  an edgeedge with one Ti(2)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with two equivalent Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-72°. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form TiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with two equivalent Ti(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-63°. V(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), one Ti(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.970
_cell_length_b   5.633
_cell_length_c   9.945
_cell_angle_alpha   76.284
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.218
_cell_formula_units_Z   4
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  0.991  0.037  0.240  1.0
  Li  Li1  1  0.509  0.537  0.240  1.0
  Li  Li2  1  0.491  0.463  0.760  1.0
  Li  Li3  1  0.009  0.963  0.760  1.0
  Ti  Ti4  1  0.658  0.172  0.054  1.0
  Ti  Ti5  1  0.842  0.672  0.054  1.0
  Ti  Ti6  1  0.844  0.264  0.452  1.0
  Ti  Ti7  1  0.656  0.764  0.452  1.0
  Ti  Ti8  1  0.344  0.236  0.548  1.0
  Ti  Ti9  1  0.156  0.736  0.548  1.0
  Ti  Ti10  1  0.158  0.328  0.946  1.0
  Ti  Ti11  1  0.342  0.828  0.946  1.0
  V  V12  1  0.335  0.047  0.249  1.0
  V  V13  1  0.165  0.547  0.249  1.0
  V  V14  1  0.835  0.453  0.751  1.0
  V  V15  1  0.665  0.953  0.751  1.0
  O  O16  1  0.813  0.340  0.113  1.0
  O  O17  1  0.491  0.251  0.131  1.0
  O  O18  1  0.165  0.260  0.138  1.0
  O  O19  1  0.687  0.840  0.113  1.0
  O  O20  1  0.009  0.751  0.131  1.0
  O  O21  1  0.335  0.760  0.138  1.0
  O  O22  1  0.802  0.995  0.384  1.0
  O  O23  1  0.333  0.330  0.356  1.0
  O  O24  1  0.022  0.357  0.381  1.0
  O  O25  1  0.698  0.495  0.384  1.0
  O  O26  1  0.167  0.830  0.356  1.0
  O  O27  1  0.478  0.857  0.381  1.0
  O  O28  1  0.522  0.143  0.619  1.0
  O  O29  1  0.833  0.170  0.644  1.0
  O  O30  1  0.302  0.505  0.616  1.0
  O  O31  1  0.978  0.643  0.619  1.0
  O  O32  1  0.667  0.670  0.644  1.0
  O  O33  1  0.198  0.005  0.616  1.0
  O  O34  1  0.665  0.240  0.862  1.0
  O  O35  1  0.991  0.249  0.869  1.0
  O  O36  1  0.313  0.160  0.887  1.0
  O  O37  1  0.835  0.740  0.862  1.0
  O  O38  1  0.509  0.749  0.869  1.0
  O  O39  1  0.187  0.660  0.887  1.0
[/CIF]
.
The structure described by LiTi2VO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Ti(2)O4 tetrahedra, corners with four equivalent Ti(1)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and  an edgeedge with one Ti(2)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with two equivalent Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-72°. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form TiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with two equivalent Ti(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-63°. V(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), one Ti(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.970
_cell_length_b   5.633
_cell_length_c   9.945
_cell_angle_alpha   76.284
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.218
_cell_formula_units_Z   4
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  0.991  0.037  0.240  1.0
  Li  Li1  1  0.509  0.537  0.240  1.0
  Li  Li2  1  0.491  0.463  0.760  1.0
  Li  Li3  1  0.009  0.963  0.760  1.0
  Ti  Ti4  1  0.658  0.172  0.054  1.0
  Ti  Ti5  1  0.842  0.672  0.054  1.0
  Ti  Ti6  1  0.844  0.264  0.452  1.0
  Ti  Ti7  1  0.656  0.764  0.452  1.0
  Ti  Ti8  1  0.344  0.236  0.548  1.0
  Ti  Ti9  1  0.156  0.736  0.548  1.0
  Ti  Ti10  1  0.158  0.328  0.946  1.0
  Ti  Ti11  1  0.342  0.828  0.946  1.0
  V  V12  1  0.335  0.047  0.249  1.0
  V  V13  1  0.165  0.547  0.249  1.0
  V  V14  1  0.835  0.453  0.751  1.0
  V  V15  1  0.665  0.953  0.751  1.0
  O  O16  1  0.813  0.340  0.113  1.0
  O  O17  1  0.491  0.251  0.131  1.0
  O  O18  1  0.165  0.260  0.138  1.0
  O  O19  1  0.687  0.840  0.113  1.0
  O  O20  1  0.009  0.751  0.131  1.0
  O  O21  1  0.335  0.760  0.138  1.0
  O  O22  1  0.802  0.995  0.384  1.0
  O  O23  1  0.333  0.330  0.356  1.0
  O  O24  1  0.022  0.357  0.381  1.0
  O  O25  1  0.698  0.495  0.384  1.0
  O  O26  1  0.167  0.830  0.356  1.0
  O  O27  1  0.478  0.857  0.381  1.0
  O  O28  1  0.522  0.143  0.619  1.0
  O  O29  1  0.833  0.170  0.644  1.0
  O  O30  1  0.302  0.505  0.616  1.0
  O  O31  1  0.978  0.643  0.619  1.0
  O  O32  1  0.667  0.670  0.644  1.0
  O  O33  1  0.198  0.005  0.616  1.0
  O  O34  1  0.665  0.240  0.862  1.0
  O  O35  1  0.991  0.249  0.869  1.0
  O  O36  1  0.313  0.160  0.887  1.0
  O  O37  1  0.835  0.740  0.862  1.0
  O  O38  1  0.509  0.749  0.869  1.0
  O  O39  1  0.187  0.660  0.887  1.0
[/CIF]
.