The material structure described by Li3TiV3O8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(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 V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) 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 V(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 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 V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li2TiV2 square pyramids, edges with four equivalent O(3)Li2TiV2 square pyramids, and edges with four equivalent O(4)Li2TiV2 square pyramids. 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 V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share corners with two equivalent O(4)Li2TiV2 square pyramids, corners with three equivalent O(2)Li2TiV2 square pyramids, corners with four equivalent O(3)Li2TiV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2TiV2 square pyramids, and edges with two equivalent O(4)Li2TiV2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share corners with two equivalent O(4)Li2TiV2 square pyramids, corners with three equivalent O(3)Li2TiV2 square pyramids, corners with four equivalent O(2)Li2TiV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2TiV2 square pyramids, and edges with two equivalent O(4)Li2TiV2 square pyramids. In the fourth O site, O(4) 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(2)Li2TiV2 square pyramids, corners with two equivalent O(3)Li2TiV2 square pyramids, corners with five equivalent O(4)Li2TiV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2TiV2 square pyramids, and edges with two equivalent O(3)Li2TiV2 square pyramids. is represented by the CIF file [CIF]
data_Li3TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   6.023
_cell_angle_alpha   90.213
_cell_angle_beta   119.558
_cell_angle_gamma   119.951
_symmetry_Int_Tables_number   1
_cell_volume   153.029
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  O  O3  1  0.488  0.742  0.230  1.0
  O  O4  1  0.512  0.258  0.770  1.0
  O  O5  1  0.986  0.753  0.217  1.0
  O  O6  1  0.465  0.231  0.217  1.0
  O  O7  1  0.986  0.232  0.218  1.0
  O  O8  1  0.014  0.247  0.783  1.0
  O  O9  1  0.535  0.769  0.783  1.0
  O  O10  1  0.014  0.768  0.782  1.0
  Ti  Ti11  1  0.000  0.000  0.000  1.0
  V  V12  1  0.000  0.500  0.000  1.0
  V  V13  1  0.500  0.500  1.000  1.0
  V  V14  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Li3TiV3O8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(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 V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) 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 V(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 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 V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li2TiV2 square pyramids, edges with four equivalent O(3)Li2TiV2 square pyramids, and edges with four equivalent O(4)Li2TiV2 square pyramids. 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 V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share corners with two equivalent O(4)Li2TiV2 square pyramids, corners with three equivalent O(2)Li2TiV2 square pyramids, corners with four equivalent O(3)Li2TiV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2TiV2 square pyramids, and edges with two equivalent O(4)Li2TiV2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one V(1), and one V(2) atom to form OLi2TiV2 square pyramids that share corners with two equivalent O(4)Li2TiV2 square pyramids, corners with three equivalent O(3)Li2TiV2 square pyramids, corners with four equivalent O(2)Li2TiV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2TiV2 square pyramids, and edges with two equivalent O(4)Li2TiV2 square pyramids. In the fourth O site, O(4) 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(2)Li2TiV2 square pyramids, corners with two equivalent O(3)Li2TiV2 square pyramids, corners with five equivalent O(4)Li2TiV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2TiV2 square pyramids, and edges with two equivalent O(3)Li2TiV2 square pyramids. is represented by the CIF file [CIF]
data_Li3TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   6.023
_cell_angle_alpha   90.213
_cell_angle_beta   119.558
_cell_angle_gamma   119.951
_symmetry_Int_Tables_number   1
_cell_volume   153.029
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  O  O3  1  0.488  0.742  0.230  1.0
  O  O4  1  0.512  0.258  0.770  1.0
  O  O5  1  0.986  0.753  0.217  1.0
  O  O6  1  0.465  0.231  0.217  1.0
  O  O7  1  0.986  0.232  0.218  1.0
  O  O8  1  0.014  0.247  0.783  1.0
  O  O9  1  0.535  0.769  0.783  1.0
  O  O10  1  0.014  0.768  0.782  1.0
  Ti  Ti11  1  0.000  0.000  0.000  1.0
  V  V12  1  0.000  0.500  0.000  1.0
  V  V13  1  0.500  0.500  1.000  1.0
  V  V14  1  0.500  0.000  0.000  1.0
[/CIF]
.