The structure described by Li3V4O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra,  a faceface with one Li(2)O4 tetrahedra, and  a faceface with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent V(5)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-70°. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent V(5)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-70°. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fifth V site, V(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one V(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one V(5) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(4) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one V(4) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(2), one V(4), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one V(1), one V(4), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. is represented by the CIF card [CIF]
data_Li3V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.907
_cell_length_c   6.092
_cell_angle_alpha   90.076
_cell_angle_beta   118.767
_cell_angle_gamma   119.696
_symmetry_Int_Tables_number   1
_cell_volume   153.466
_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  0.000  0.500  1.0
  Li  Li1  1  0.783  0.147  0.932  1.0
  Li  Li2  1  0.217  0.853  0.068  1.0
  O  O3  1  0.030  0.280  0.298  1.0
  O  O4  1  0.970  0.720  0.702  1.0
  O  O5  1  0.479  0.257  0.735  1.0
  O  O6  1  0.472  0.726  0.741  1.0
  O  O7  1  0.996  0.251  0.726  1.0
  O  O8  1  0.528  0.274  0.259  1.0
  O  O9  1  0.004  0.749  0.274  1.0
  O  O10  1  0.521  0.742  0.265  1.0
  V  V11  1  0.500  0.500  0.000  1.0
  V  V12  1  0.500  0.500  0.500  1.0
  V  V13  1  0.000  0.500  0.500  1.0
  V  V14  1  1.000  1.000  0.500  1.0
[/CIF]
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The structure described by Li3V4O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra,  a faceface with one Li(2)O4 tetrahedra, and  a faceface with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent V(5)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-70°. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent V(5)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-70°. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fifth V site, V(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one V(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one V(5) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one V(2), one V(3), and one V(4) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one V(4) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(2), one V(4), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one V(1), one V(4), and one V(5) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. is represented by the CIF card [CIF]
data_Li3V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.907
_cell_length_c   6.092
_cell_angle_alpha   90.076
_cell_angle_beta   118.767
_cell_angle_gamma   119.696
_symmetry_Int_Tables_number   1
_cell_volume   153.466
_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  0.000  0.500  1.0
  Li  Li1  1  0.783  0.147  0.932  1.0
  Li  Li2  1  0.217  0.853  0.068  1.0
  O  O3  1  0.030  0.280  0.298  1.0
  O  O4  1  0.970  0.720  0.702  1.0
  O  O5  1  0.479  0.257  0.735  1.0
  O  O6  1  0.472  0.726  0.741  1.0
  O  O7  1  0.996  0.251  0.726  1.0
  O  O8  1  0.528  0.274  0.259  1.0
  O  O9  1  0.004  0.749  0.274  1.0
  O  O10  1  0.521  0.742  0.265  1.0
  V  V11  1  0.500  0.500  0.000  1.0
  V  V12  1  0.500  0.500  0.500  1.0
  V  V13  1  0.000  0.500  0.500  1.0
  V  V14  1  1.000  1.000  0.500  1.0
[/CIF]
.