The structure described by Li2NbV3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)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(1) and three equivalent V(1) atoms to form distorted OLiV3 tetrahedra that share corners with three equivalent O(1)LiV3 tetrahedra, corners with nine equivalent O(2)LiNbV2 trigonal pyramids, and edges with three equivalent O(2)LiNbV2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent V(1) atoms to form distorted OLiNbV2 trigonal pyramids that share corners with three equivalent O(1)LiV3 tetrahedra, corners with nine equivalent O(2)LiNbV2 trigonal pyramids,  an edgeedge with one O(1)LiV3 tetrahedra, and edges with two equivalent O(2)LiNbV2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.061
_cell_length_b   6.097
_cell_length_c   6.061
_cell_angle_alpha   60.195
_cell_angle_beta   60.000
_cell_angle_gamma   60.195
_symmetry_Int_Tables_number   1
_cell_volume   158.842
_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  0.128  0.616  0.128  1.0
  Li  Li1  1  0.872  0.384  0.872  1.0
  Nb  Nb2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.265  0.205  0.265  1.0
  O  O4  1  0.735  0.795  0.735  1.0
  O  O5  1  0.264  0.752  0.264  1.0
  O  O6  1  0.264  0.752  0.719  1.0
  O  O7  1  0.719  0.752  0.264  1.0
  O  O8  1  0.281  0.248  0.736  1.0
  O  O9  1  0.736  0.248  0.281  1.0
  O  O10  1  0.736  0.248  0.736  1.0
  V  V11  1  0.000  0.000  0.500  1.0
  V  V12  1  0.500  0.000  1.000  1.0
  V  V13  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by Li2NbV3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)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(1) and three equivalent V(1) atoms to form distorted OLiV3 tetrahedra that share corners with three equivalent O(1)LiV3 tetrahedra, corners with nine equivalent O(2)LiNbV2 trigonal pyramids, and edges with three equivalent O(2)LiNbV2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent V(1) atoms to form distorted OLiNbV2 trigonal pyramids that share corners with three equivalent O(1)LiV3 tetrahedra, corners with nine equivalent O(2)LiNbV2 trigonal pyramids,  an edgeedge with one O(1)LiV3 tetrahedra, and edges with two equivalent O(2)LiNbV2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.061
_cell_length_b   6.097
_cell_length_c   6.061
_cell_angle_alpha   60.195
_cell_angle_beta   60.000
_cell_angle_gamma   60.195
_symmetry_Int_Tables_number   1
_cell_volume   158.842
_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  0.128  0.616  0.128  1.0
  Li  Li1  1  0.872  0.384  0.872  1.0
  Nb  Nb2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.265  0.205  0.265  1.0
  O  O4  1  0.735  0.795  0.735  1.0
  O  O5  1  0.264  0.752  0.264  1.0
  O  O6  1  0.264  0.752  0.719  1.0
  O  O7  1  0.719  0.752  0.264  1.0
  O  O8  1  0.281  0.248  0.736  1.0
  O  O9  1  0.736  0.248  0.281  1.0
  O  O10  1  0.736  0.248  0.736  1.0
  V  V11  1  0.000  0.000  0.500  1.0
  V  V12  1  0.500  0.000  1.000  1.0
  V  V13  1  0.500  0.000  0.500  1.0
[/CIF]
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