The compound described by Li2NbVO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Nb(1), and one V(1) atom to form OLi3Nb2V octahedra that share corners with six equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, and edges with eight equivalent O(2)Li3NbV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent V(1) atoms to form OLi3NbV2 octahedra that share corners with six equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, and edges with eight equivalent O(1)Li3Nb2V octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   6.084
_cell_length_c   6.084
_cell_angle_alpha   122.096
_cell_angle_beta   117.264
_cell_angle_gamma   90.605
_symmetry_Int_Tables_number   1
_cell_volume   159.661
_cell_formula_units_Z   2
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  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.747  0.749  0.998  1.0
  O  O9  1  0.237  0.740  0.003  1.0
  O  O10  1  0.251  0.749  0.502  1.0
  O  O11  1  0.237  0.234  0.497  1.0
  O  O12  1  0.763  0.766  0.503  1.0
  O  O13  1  0.749  0.251  0.498  1.0
  O  O14  1  0.763  0.260  0.997  1.0
  O  O15  1  0.253  0.251  0.002  1.0
[/CIF]
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The compound described by Li2NbVO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Nb(1), and one V(1) atom to form OLi3Nb2V octahedra that share corners with six equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, and edges with eight equivalent O(2)Li3NbV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent V(1) atoms to form OLi3NbV2 octahedra that share corners with six equivalent O(2)Li3NbV2 octahedra, edges with four equivalent O(2)Li3NbV2 octahedra, and edges with eight equivalent O(1)Li3Nb2V octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   6.084
_cell_length_c   6.084
_cell_angle_alpha   122.096
_cell_angle_beta   117.264
_cell_angle_gamma   90.605
_symmetry_Int_Tables_number   1
_cell_volume   159.661
_cell_formula_units_Z   2
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  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.747  0.749  0.998  1.0
  O  O9  1  0.237  0.740  0.003  1.0
  O  O10  1  0.251  0.749  0.502  1.0
  O  O11  1  0.237  0.234  0.497  1.0
  O  O12  1  0.763  0.766  0.503  1.0
  O  O13  1  0.749  0.251  0.498  1.0
  O  O14  1  0.763  0.260  0.997  1.0
  O  O15  1  0.253  0.251  0.002  1.0
[/CIF]
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