The crystal 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 13-23°. 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 23°. 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 13-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent V(1) atoms. 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, corners with three equivalent O(4)LiTi2V trigonal pyramids, edges with two equivalent O(5)Li2TiV2 square pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Ti(1), and one V(1) atom to form OLiTi2V trigonal pyramids that share corners with three equivalent O(3)Li2V3 square pyramids, corners with two equivalent O(4)LiTi2V trigonal pyramids, and edges with two equivalent O(5)Li2TiV2 square pyramids. 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, edges with two equivalent O(5)Li2TiV2 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, and edges with two equivalent O(4)LiTi2V trigonal 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   2.979
_cell_length_b   6.577
_cell_length_c   6.000
_cell_angle_alpha   101.844
_cell_angle_beta   89.137
_cell_angle_gamma   103.166
_symmetry_Int_Tables_number   1
_cell_volume   111.978
_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  0.665  0.336  0.836  1.0
  Ti  Ti1  1  0.341  0.693  0.637  1.0
  V  V2  1  0.955  0.973  0.026  1.0
  V  V3  1  0.678  0.333  0.335  1.0
  O  O4  1  0.488  0.990  0.797  1.0
  O  O5  1  0.840  0.668  0.433  1.0
  O  O6  1  0.162  0.295  0.100  1.0
  O  O7  1  0.838  0.677  0.870  1.0
  O  O8  1  0.188  0.370  0.573  1.0
  O  O9  1  0.510  0.997  0.232  1.0
[/CIF]
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The crystal 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 13-23°. 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 23°. 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 13-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent V(1) atoms. 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, corners with three equivalent O(4)LiTi2V trigonal pyramids, edges with two equivalent O(5)Li2TiV2 square pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Ti(1), and one V(1) atom to form OLiTi2V trigonal pyramids that share corners with three equivalent O(3)Li2V3 square pyramids, corners with two equivalent O(4)LiTi2V trigonal pyramids, and edges with two equivalent O(5)Li2TiV2 square pyramids. 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, edges with two equivalent O(5)Li2TiV2 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, and edges with two equivalent O(4)LiTi2V trigonal 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   2.979
_cell_length_b   6.577
_cell_length_c   6.000
_cell_angle_alpha   101.844
_cell_angle_beta   89.137
_cell_angle_gamma   103.166
_symmetry_Int_Tables_number   1
_cell_volume   111.978
_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  0.665  0.336  0.836  1.0
  Ti  Ti1  1  0.341  0.693  0.637  1.0
  V  V2  1  0.955  0.973  0.026  1.0
  V  V3  1  0.678  0.333  0.335  1.0
  O  O4  1  0.488  0.990  0.797  1.0
  O  O5  1  0.840  0.668  0.433  1.0
  O  O6  1  0.162  0.295  0.100  1.0
  O  O7  1  0.838  0.677  0.870  1.0
  O  O8  1  0.188  0.370  0.573  1.0
  O  O9  1  0.510  0.997  0.232  1.0
[/CIF]
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