The material structure described by Li4V3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2) and three equivalent V(1) atoms to form distorted OLiV3 trigonal pyramids that share corners with nine equivalent O(2)Li3V2 trigonal bipyramids, corners with three equivalent O(1)LiV3 trigonal pyramids, and edges with three equivalent O(2)Li3V2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent V(1) atoms to form OLi3V2 trigonal bipyramids that share corners with six equivalent O(2)Li3V2 trigonal bipyramids, corners with three equivalent O(1)LiV3 trigonal pyramids, edges with six equivalent O(2)Li3V2 trigonal bipyramids, and  an edgeedge with one O(1)LiV3 trigonal pyramid. is represented by the CIF card [CIF]
data_Li4V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.144
_cell_length_b   6.144
_cell_length_c   6.144
_cell_angle_alpha   56.841
_cell_angle_beta   56.841
_cell_angle_gamma   56.841
_symmetry_Int_Tables_number   1
_cell_volume   152.008
_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  0.000  0.000  1.0
  Li  Li1  1  0.641  0.641  0.641  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.359  0.359  0.359  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.764  0.764  0.764  1.0
  O  O8  1  0.258  0.780  0.258  1.0
  O  O9  1  0.258  0.258  0.780  1.0
  O  O10  1  0.780  0.258  0.258  1.0
  O  O11  1  0.236  0.236  0.236  1.0
  O  O12  1  0.742  0.220  0.742  1.0
  O  O13  1  0.742  0.742  0.220  1.0
  O  O14  1  0.220  0.742  0.742  1.0
[/CIF]
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The material structure described by Li4V3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2) and three equivalent V(1) atoms to form distorted OLiV3 trigonal pyramids that share corners with nine equivalent O(2)Li3V2 trigonal bipyramids, corners with three equivalent O(1)LiV3 trigonal pyramids, and edges with three equivalent O(2)Li3V2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent V(1) atoms to form OLi3V2 trigonal bipyramids that share corners with six equivalent O(2)Li3V2 trigonal bipyramids, corners with three equivalent O(1)LiV3 trigonal pyramids, edges with six equivalent O(2)Li3V2 trigonal bipyramids, and  an edgeedge with one O(1)LiV3 trigonal pyramid. is represented by the CIF card [CIF]
data_Li4V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.144
_cell_length_b   6.144
_cell_length_c   6.144
_cell_angle_alpha   56.841
_cell_angle_beta   56.841
_cell_angle_gamma   56.841
_symmetry_Int_Tables_number   1
_cell_volume   152.008
_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  0.000  0.000  1.0
  Li  Li1  1  0.641  0.641  0.641  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.359  0.359  0.359  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.764  0.764  0.764  1.0
  O  O8  1  0.258  0.780  0.258  1.0
  O  O9  1  0.258  0.258  0.780  1.0
  O  O10  1  0.780  0.258  0.258  1.0
  O  O11  1  0.236  0.236  0.236  1.0
  O  O12  1  0.742  0.220  0.742  1.0
  O  O13  1  0.742  0.742  0.220  1.0
  O  O14  1  0.220  0.742  0.742  1.0
[/CIF]
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