The material described by LiTi3VO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. is represented by the CIF file [CIF]
data_LiTi3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   5.988
_cell_length_c   6.123
_cell_angle_alpha   90.004
_cell_angle_beta   60.744
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   156.934
_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  1.000  0.500  0.500  1.0
  O  O1  1  0.464  0.268  0.804  1.0
  O  O2  1  0.536  0.732  0.196  1.0
  O  O3  1  0.481  0.760  0.799  1.0
  O  O4  1  0.960  0.280  0.799  1.0
  O  O5  1  0.960  0.760  0.799  1.0
  O  O6  1  0.040  0.240  0.201  1.0
  O  O7  1  0.040  0.720  0.201  1.0
  O  O8  1  0.519  0.240  0.201  1.0
  Ti  Ti9  1  0.000  0.500  1.000  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.500  1.000  1.000  1.0
  V  V12  1  1.000  1.000  1.000  1.0
[/CIF]
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The material described by LiTi3VO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. is represented by the CIF file [CIF]
data_LiTi3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   5.988
_cell_length_c   6.123
_cell_angle_alpha   90.004
_cell_angle_beta   60.744
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   156.934
_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  1.000  0.500  0.500  1.0
  O  O1  1  0.464  0.268  0.804  1.0
  O  O2  1  0.536  0.732  0.196  1.0
  O  O3  1  0.481  0.760  0.799  1.0
  O  O4  1  0.960  0.280  0.799  1.0
  O  O5  1  0.960  0.760  0.799  1.0
  O  O6  1  0.040  0.240  0.201  1.0
  O  O7  1  0.040  0.720  0.201  1.0
  O  O8  1  0.519  0.240  0.201  1.0
  Ti  Ti9  1  0.000  0.500  1.000  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.500  1.000  1.000  1.0
  V  V12  1  1.000  1.000  1.000  1.0
[/CIF]
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