The structure described by LiTiV2O6 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-25°. Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second V site, V(2) 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 four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), and two equivalent V(1) atoms to form OLiTiV2 trigonal pyramids that share corners with three equivalent O(5)Li2TiV2 square pyramids, corners with two equivalent O(1)LiTiV2 trigonal pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(2) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(5)Li2TiV2 square pyramids, edges with two equivalent O(5)Li2TiV2 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, and edges with two equivalent O(1)LiTiV2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(2) atoms to form OLi2TiV2 square pyramids that share corners with four equivalent O(3)Li2V3 square pyramids, corners with three equivalent O(1)LiTiV2 trigonal pyramids, edges with two equivalent O(5)Li2TiV2 square pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiTiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.025
_cell_length_b   6.025
_cell_length_c   6.453
_cell_angle_alpha   102.452
_cell_angle_beta   103.537
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   111.478
_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  0.669  0.834  0.334  1.0
  O  O1  1  0.496  0.796  0.994  1.0
  O  O2  1  0.834  0.434  0.668  1.0
  O  O3  1  0.147  0.097  0.293  1.0
  O  O4  1  0.840  0.874  0.681  1.0
  O  O5  1  0.185  0.573  0.369  1.0
  O  O6  1  0.497  0.234  0.995  1.0
  Ti  Ti7  1  0.349  0.631  0.699  1.0
  V  V8  1  0.986  0.026  0.974  1.0
  V  V9  1  0.663  0.338  0.325  1.0
[/CIF]
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The structure described by LiTiV2O6 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-25°. Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second V site, V(2) 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 four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), and two equivalent V(1) atoms to form OLiTiV2 trigonal pyramids that share corners with three equivalent O(5)Li2TiV2 square pyramids, corners with two equivalent O(1)LiTiV2 trigonal pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(2) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with four equivalent O(5)Li2TiV2 square pyramids, edges with two equivalent O(5)Li2TiV2 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, and edges with two equivalent O(1)LiTiV2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(2) atoms to form OLi2TiV2 square pyramids that share corners with four equivalent O(3)Li2V3 square pyramids, corners with three equivalent O(1)LiTiV2 trigonal pyramids, edges with two equivalent O(5)Li2TiV2 square pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiTiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.025
_cell_length_b   6.025
_cell_length_c   6.453
_cell_angle_alpha   102.452
_cell_angle_beta   103.537
_cell_angle_gamma   90.028
_symmetry_Int_Tables_number   1
_cell_volume   111.478
_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  0.669  0.834  0.334  1.0
  O  O1  1  0.496  0.796  0.994  1.0
  O  O2  1  0.834  0.434  0.668  1.0
  O  O3  1  0.147  0.097  0.293  1.0
  O  O4  1  0.840  0.874  0.681  1.0
  O  O5  1  0.185  0.573  0.369  1.0
  O  O6  1  0.497  0.234  0.995  1.0
  Ti  Ti7  1  0.349  0.631  0.699  1.0
  V  V8  1  0.986  0.026  0.974  1.0
  V  V9  1  0.663  0.338  0.325  1.0
[/CIF]
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