The crystal structure described by Li4NbV3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), 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(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth Li site, Li(4) 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(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 4-8°. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third V site, V(3) 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(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(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 4-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(3)Li3NbV2 octahedra, and edges with four equivalent O(4)Li3NbV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Nb(1), one V(2), and one V(3) atom to form OLi3NbV2 octahedra that share corners with six equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(3)Li3NbV2 octahedra, edges with four equivalent O(4)Li3NbV2 octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one V(1), and one V(3) atom to form OLi3NbV2 octahedra that share corners with six equivalent O(3)Li3NbV2 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(4)Li3NbV2 octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one V(1), and one V(2) atom to form OLi3NbV2 octahedra that share corners with six equivalent O(4)Li3NbV2 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(3)Li3NbV2 octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.579
_cell_length_b   10.595
_cell_length_c   14.996
_cell_angle_alpha   19.145
_cell_angle_beta   19.152
_cell_angle_gamma   33.045
_symmetry_Int_Tables_number   1
_cell_volume   156.255
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  1.000  0.000  0.000  1.0
  V  V5  1  0.000  0.500  1.000  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.020  0.021  0.231  1.0
  O  O9  1  0.984  0.497  0.266  1.0
  O  O10  1  0.497  0.985  0.266  1.0
  O  O11  1  0.980  0.979  0.769  1.0
  O  O12  1  0.500  0.501  0.253  1.0
  O  O13  1  0.016  0.502  0.734  1.0
  O  O14  1  0.504  0.015  0.734  1.0
  O  O15  1  0.500  0.500  0.747  1.0
[/CIF]
.
The crystal structure described by Li4NbV3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), 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(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth Li site, Li(4) 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(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 4-8°. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third V site, V(3) 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(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(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 4-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(3)Li3NbV2 octahedra, and edges with four equivalent O(4)Li3NbV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Nb(1), one V(2), and one V(3) atom to form OLi3NbV2 octahedra that share corners with six equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(3)Li3NbV2 octahedra, edges with four equivalent O(4)Li3NbV2 octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one V(1), and one V(3) atom to form OLi3NbV2 octahedra that share corners with six equivalent O(3)Li3NbV2 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(4)Li3NbV2 octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one V(1), and one V(2) atom to form OLi3NbV2 octahedra that share corners with six equivalent O(4)Li3NbV2 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(3)Li3NbV2 octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.579
_cell_length_b   10.595
_cell_length_c   14.996
_cell_angle_alpha   19.145
_cell_angle_beta   19.152
_cell_angle_gamma   33.045
_symmetry_Int_Tables_number   1
_cell_volume   156.255
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  1.000  0.000  0.000  1.0
  V  V5  1  0.000  0.500  1.000  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.020  0.021  0.231  1.0
  O  O9  1  0.984  0.497  0.266  1.0
  O  O10  1  0.497  0.985  0.266  1.0
  O  O11  1  0.980  0.979  0.769  1.0
  O  O12  1  0.500  0.501  0.253  1.0
  O  O13  1  0.016  0.502  0.734  1.0
  O  O14  1  0.504  0.015  0.734  1.0
  O  O15  1  0.500  0.500  0.747  1.0
[/CIF]
.