The crystal structure described by Li2TiV2O6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-69°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Li(1)O4 trigonal pyramids and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OLi2TiV2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   10.258
_cell_length_c   5.173
_cell_angle_alpha   90.000
_cell_angle_beta   119.378
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.252
_cell_formula_units_Z   2
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  0.628  0.750  0.128  1.0
  Li  Li1  1  0.872  0.250  0.372  1.0
  Li  Li2  1  0.128  0.750  0.628  1.0
  Li  Li3  1  0.372  0.250  0.872  1.0
  Ti  Ti4  1  0.000  0.000  1.000  1.0
  Ti  Ti5  1  0.500  0.500  0.500  1.0
  V  V6  1  0.664  0.000  0.336  1.0
  V  V7  1  0.164  0.500  0.836  1.0
  V  V8  1  0.836  0.500  0.164  1.0
  V  V9  1  0.336  0.000  0.664  1.0
  O  O10  1  0.176  0.598  0.176  1.0
  O  O11  1  0.324  0.098  0.324  1.0
  O  O12  1  0.676  0.902  0.676  1.0
  O  O13  1  0.824  0.402  0.824  1.0
  O  O14  1  0.682  0.108  0.017  1.0
  O  O15  1  0.318  0.892  0.983  1.0
  O  O16  1  0.517  0.392  0.182  1.0
  O  O17  1  0.818  0.608  0.483  1.0
  O  O18  1  0.983  0.892  0.318  1.0
  O  O19  1  0.182  0.392  0.517  1.0
  O  O20  1  0.483  0.608  0.818  1.0
  O  O21  1  0.017  0.108  0.682  1.0
[/CIF]
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The crystal structure described by Li2TiV2O6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-69°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Li(1)O4 trigonal pyramids and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OLi2TiV2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   10.258
_cell_length_c   5.173
_cell_angle_alpha   90.000
_cell_angle_beta   119.378
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.252
_cell_formula_units_Z   2
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  0.628  0.750  0.128  1.0
  Li  Li1  1  0.872  0.250  0.372  1.0
  Li  Li2  1  0.128  0.750  0.628  1.0
  Li  Li3  1  0.372  0.250  0.872  1.0
  Ti  Ti4  1  0.000  0.000  1.000  1.0
  Ti  Ti5  1  0.500  0.500  0.500  1.0
  V  V6  1  0.664  0.000  0.336  1.0
  V  V7  1  0.164  0.500  0.836  1.0
  V  V8  1  0.836  0.500  0.164  1.0
  V  V9  1  0.336  0.000  0.664  1.0
  O  O10  1  0.176  0.598  0.176  1.0
  O  O11  1  0.324  0.098  0.324  1.0
  O  O12  1  0.676  0.902  0.676  1.0
  O  O13  1  0.824  0.402  0.824  1.0
  O  O14  1  0.682  0.108  0.017  1.0
  O  O15  1  0.318  0.892  0.983  1.0
  O  O16  1  0.517  0.392  0.182  1.0
  O  O17  1  0.818  0.608  0.483  1.0
  O  O18  1  0.983  0.892  0.318  1.0
  O  O19  1  0.182  0.392  0.517  1.0
  O  O20  1  0.483  0.608  0.818  1.0
  O  O21  1  0.017  0.108  0.682  1.0
[/CIF]
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