The material structure described by Li2Ti4VO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six 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 Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(2), one Ti(3), and one V(1) atom to form OLiTi3V square pyramids that share corners with two equivalent O(2)Li2Ti2V square pyramids, corners with seven equivalent O(1)LiTi3V square pyramids, edges with four equivalent O(3)Li2Ti4 octahedra, edges with two equivalent O(2)Li2Ti2V square pyramids, and edges with two equivalent O(1)LiTi3V square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Ti(2), and one V(1) atom to form OLi2Ti2V square pyramids that share corners with four equivalent O(1)LiTi3V square pyramids, corners with five equivalent O(2)Li2Ti2V square pyramids, edges with four equivalent O(3)Li2Ti4 octahedra, and edges with four equivalent O(1)LiTi3V square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(3)Li2Ti4 octahedra, edges with four equivalent O(2)Li2Ti2V square pyramids, and edges with eight equivalent O(1)LiTi3V square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2Ti4VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.935
_cell_length_c   5.927
_cell_angle_alpha   60.101
_cell_angle_beta   60.101
_cell_angle_gamma   59.257
_symmetry_Int_Tables_number   1
_cell_volume   147.032
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.500  1.0
  V  V6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.252  0.750  0.749  1.0
  O  O8  1  0.744  0.744  0.734  1.0
  O  O9  1  0.250  0.250  0.756  1.0
  O  O10  1  0.750  0.252  0.749  1.0
  O  O11  1  0.250  0.748  0.251  1.0
  O  O12  1  0.750  0.750  0.244  1.0
  O  O13  1  0.256  0.256  0.266  1.0
  O  O14  1  0.748  0.250  0.251  1.0
[/CIF]
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The material structure described by Li2Ti4VO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six 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 Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(2), one Ti(3), and one V(1) atom to form OLiTi3V square pyramids that share corners with two equivalent O(2)Li2Ti2V square pyramids, corners with seven equivalent O(1)LiTi3V square pyramids, edges with four equivalent O(3)Li2Ti4 octahedra, edges with two equivalent O(2)Li2Ti2V square pyramids, and edges with two equivalent O(1)LiTi3V square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Ti(2), and one V(1) atom to form OLi2Ti2V square pyramids that share corners with four equivalent O(1)LiTi3V square pyramids, corners with five equivalent O(2)Li2Ti2V square pyramids, edges with four equivalent O(3)Li2Ti4 octahedra, and edges with four equivalent O(1)LiTi3V square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(3)Li2Ti4 octahedra, edges with four equivalent O(2)Li2Ti2V square pyramids, and edges with eight equivalent O(1)LiTi3V square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2Ti4VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.935
_cell_length_c   5.927
_cell_angle_alpha   60.101
_cell_angle_beta   60.101
_cell_angle_gamma   59.257
_symmetry_Int_Tables_number   1
_cell_volume   147.032
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.500  1.0
  V  V6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.252  0.750  0.749  1.0
  O  O8  1  0.744  0.744  0.734  1.0
  O  O9  1  0.250  0.250  0.756  1.0
  O  O10  1  0.750  0.252  0.749  1.0
  O  O11  1  0.250  0.748  0.251  1.0
  O  O12  1  0.750  0.750  0.244  1.0
  O  O13  1  0.256  0.256  0.266  1.0
  O  O14  1  0.748  0.250  0.251  1.0
[/CIF]
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