The crystal structure described by Li2TiV2O6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(1)Li3TiV2 octahedra, corners with four equivalent O(3)Li2V3 square pyramids, edges with four equivalent O(1)Li3TiV2 octahedra, and edges with four equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent V(1) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(1)Li3TiV2 octahedra, edges with four equivalent O(1)Li3TiV2 octahedra, and edges with four equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. is represented by the CIF card [CIF]
data_Li2TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.987
_cell_length_b   6.068
_cell_length_c   6.676
_cell_angle_alpha   103.243
_cell_angle_beta   102.890
_cell_angle_gamma   90.274
_symmetry_Int_Tables_number   1
_cell_volume   114.613
_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  0.329  0.153  0.658  1.0
  Li  Li1  1  0.005  0.514  0.009  1.0
  O  O2  1  0.508  0.235  0.022  1.0
  O  O3  1  0.826  0.432  0.645  1.0
  O  O4  1  0.169  0.549  0.336  1.0
  O  O5  1  0.164  0.118  0.330  1.0
  O  O6  1  0.843  0.917  0.690  1.0
  O  O7  1  0.490  0.750  0.976  1.0
  Ti  Ti8  1  0.667  0.333  0.333  1.0
  V  V9  1  0.002  0.987  0.009  1.0
  V  V10  1  0.331  0.680  0.658  1.0
[/CIF]
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The crystal structure described by Li2TiV2O6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share  a cornercorner with one O(1)Li3TiV2 octahedra, corners with four equivalent O(3)Li2V3 square pyramids, edges with four equivalent O(1)Li3TiV2 octahedra, and edges with four equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent V(1) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(1)Li3TiV2 octahedra, edges with four equivalent O(1)Li3TiV2 octahedra, and edges with four equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. is represented by the CIF card [CIF]
data_Li2TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.987
_cell_length_b   6.068
_cell_length_c   6.676
_cell_angle_alpha   103.243
_cell_angle_beta   102.890
_cell_angle_gamma   90.274
_symmetry_Int_Tables_number   1
_cell_volume   114.613
_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  0.329  0.153  0.658  1.0
  Li  Li1  1  0.005  0.514  0.009  1.0
  O  O2  1  0.508  0.235  0.022  1.0
  O  O3  1  0.826  0.432  0.645  1.0
  O  O4  1  0.169  0.549  0.336  1.0
  O  O5  1  0.164  0.118  0.330  1.0
  O  O6  1  0.843  0.917  0.690  1.0
  O  O7  1  0.490  0.750  0.976  1.0
  Ti  Ti8  1  0.667  0.333  0.333  1.0
  V  V9  1  0.002  0.987  0.009  1.0
  V  V10  1  0.331  0.680  0.658  1.0
[/CIF]
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