The material structure described by Li3TiV3O8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with seven equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. Ti(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form edge-sharing OLi3V3 octahedra. 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 distorted OLi2TiV2 trigonal bipyramids that share corners with seven equivalent O(3)Li2TiV2 square pyramids, corners with two equivalent O(2)Li2TiV2 trigonal bipyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2TiV2 square pyramids, and edges with two equivalent O(2)Li2TiV2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form OLi2TiV2 square pyramids that share corners with two equivalent O(3)Li2TiV2 square pyramids, corners with seven equivalent O(2)Li2TiV2 trigonal bipyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2TiV2 square pyramids, and edges with two equivalent O(2)Li2TiV2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   5.915
_cell_length_c   9.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   292.985
_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  0.827  0.173  0.558  1.0
  Li  Li1  1  0.827  0.655  0.558  1.0
  Li  Li2  1  0.345  0.173  0.558  1.0
  Li  Li3  1  0.655  0.827  0.058  1.0
  Li  Li4  1  0.173  0.345  0.058  1.0
  Li  Li5  1  0.173  0.827  0.058  1.0
  Ti  Ti6  1  0.667  0.333  0.005  1.0
  Ti  Ti7  1  0.333  0.667  0.505  1.0
  V  V8  1  0.831  0.169  0.286  1.0
  V  V9  1  0.831  0.661  0.286  1.0
  V  V10  1  0.339  0.169  0.286  1.0
  V  V11  1  0.661  0.831  0.786  1.0
  V  V12  1  0.169  0.339  0.786  1.0
  V  V13  1  0.169  0.831  0.786  1.0
  O  O14  1  0.000  0.000  0.178  1.0
  O  O15  1  0.000  0.000  0.678  1.0
  O  O16  1  0.833  0.167  0.911  1.0
  O  O17  1  0.964  0.482  0.154  1.0
  O  O18  1  0.518  0.036  0.154  1.0
  O  O19  1  0.667  0.333  0.400  1.0
  O  O20  1  0.833  0.666  0.911  1.0
  O  O21  1  0.518  0.482  0.154  1.0
  O  O22  1  0.334  0.167  0.911  1.0
  O  O23  1  0.666  0.833  0.411  1.0
  O  O24  1  0.482  0.518  0.654  1.0
  O  O25  1  0.482  0.964  0.654  1.0
  O  O26  1  0.333  0.667  0.900  1.0
  O  O27  1  0.167  0.334  0.411  1.0
  O  O28  1  0.036  0.518  0.654  1.0
  O  O29  1  0.167  0.833  0.411  1.0
[/CIF]
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The material structure described by Li3TiV3O8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with seven equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. Ti(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form edge-sharing OLi3V3 octahedra. 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 distorted OLi2TiV2 trigonal bipyramids that share corners with seven equivalent O(3)Li2TiV2 square pyramids, corners with two equivalent O(2)Li2TiV2 trigonal bipyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2TiV2 square pyramids, and edges with two equivalent O(2)Li2TiV2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent V(1) atoms to form OLi2TiV2 square pyramids that share corners with two equivalent O(3)Li2TiV2 square pyramids, corners with seven equivalent O(2)Li2TiV2 trigonal bipyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2TiV2 square pyramids, and edges with two equivalent O(2)Li2TiV2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   5.915
_cell_length_c   9.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   292.985
_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  0.827  0.173  0.558  1.0
  Li  Li1  1  0.827  0.655  0.558  1.0
  Li  Li2  1  0.345  0.173  0.558  1.0
  Li  Li3  1  0.655  0.827  0.058  1.0
  Li  Li4  1  0.173  0.345  0.058  1.0
  Li  Li5  1  0.173  0.827  0.058  1.0
  Ti  Ti6  1  0.667  0.333  0.005  1.0
  Ti  Ti7  1  0.333  0.667  0.505  1.0
  V  V8  1  0.831  0.169  0.286  1.0
  V  V9  1  0.831  0.661  0.286  1.0
  V  V10  1  0.339  0.169  0.286  1.0
  V  V11  1  0.661  0.831  0.786  1.0
  V  V12  1  0.169  0.339  0.786  1.0
  V  V13  1  0.169  0.831  0.786  1.0
  O  O14  1  0.000  0.000  0.178  1.0
  O  O15  1  0.000  0.000  0.678  1.0
  O  O16  1  0.833  0.167  0.911  1.0
  O  O17  1  0.964  0.482  0.154  1.0
  O  O18  1  0.518  0.036  0.154  1.0
  O  O19  1  0.667  0.333  0.400  1.0
  O  O20  1  0.833  0.666  0.911  1.0
  O  O21  1  0.518  0.482  0.154  1.0
  O  O22  1  0.334  0.167  0.911  1.0
  O  O23  1  0.666  0.833  0.411  1.0
  O  O24  1  0.482  0.518  0.654  1.0
  O  O25  1  0.482  0.964  0.654  1.0
  O  O26  1  0.333  0.667  0.900  1.0
  O  O27  1  0.167  0.334  0.411  1.0
  O  O28  1  0.036  0.518  0.654  1.0
  O  O29  1  0.167  0.833  0.411  1.0
[/CIF]
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