The material described by Li3Ti4VO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 2-4°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Ti site, Ti(3) 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 Li(2)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 2-4°. V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(1)Li2Ti4 octahedra, edges with four equivalent O(3)Li3Ti2V octahedra, and edges with eight equivalent O(2)Li2Ti3V octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), one Ti(3), and one V(1) atom to form OLi2Ti3V octahedra that share corners with six equivalent O(2)Li2Ti3V octahedra, edges with four equivalent O(2)Li2Ti3V octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with four equivalent O(3)Li3Ti2V octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(3), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six equivalent O(3)Li3Ti2V octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with eight equivalent O(2)Li2Ti3V octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Ti4VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   5.937
_cell_length_c   5.999
_cell_angle_alpha   59.848
_cell_angle_beta   59.848
_cell_angle_gamma   59.440
_symmetry_Int_Tables_number   1
_cell_volume   148.525
_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  0.000  0.000  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.750  0.750  0.758  1.0
  O  O9  1  0.248  0.754  0.245  1.0
  O  O10  1  0.751  0.751  0.266  1.0
  O  O11  1  0.246  0.752  0.755  1.0
  O  O12  1  0.754  0.248  0.245  1.0
  O  O13  1  0.249  0.249  0.734  1.0
  O  O14  1  0.752  0.246  0.755  1.0
  O  O15  1  0.250  0.250  0.242  1.0
[/CIF]
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The material described by Li3Ti4VO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 2-4°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Ti site, Ti(3) 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 Li(2)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 2-4°. V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form OLi2Ti4 octahedra that share corners with six equivalent O(1)Li2Ti4 octahedra, edges with four equivalent O(3)Li3Ti2V octahedra, and edges with eight equivalent O(2)Li2Ti3V octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), one Ti(3), and one V(1) atom to form OLi2Ti3V octahedra that share corners with six equivalent O(2)Li2Ti3V octahedra, edges with four equivalent O(2)Li2Ti3V octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with four equivalent O(3)Li3Ti2V octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(3), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six equivalent O(3)Li3Ti2V octahedra, edges with four equivalent O(1)Li2Ti4 octahedra, and edges with eight equivalent O(2)Li2Ti3V octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Ti4VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   5.937
_cell_length_c   5.999
_cell_angle_alpha   59.848
_cell_angle_beta   59.848
_cell_angle_gamma   59.440
_symmetry_Int_Tables_number   1
_cell_volume   148.525
_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  0.000  0.000  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.750  0.750  0.758  1.0
  O  O9  1  0.248  0.754  0.245  1.0
  O  O10  1  0.751  0.751  0.266  1.0
  O  O11  1  0.246  0.752  0.755  1.0
  O  O12  1  0.754  0.248  0.245  1.0
  O  O13  1  0.249  0.249  0.734  1.0
  O  O14  1  0.752  0.246  0.755  1.0
  O  O15  1  0.250  0.250  0.242  1.0
[/CIF]
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