The crystal structure described by Li3Nb2VO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Nb(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), two equivalent Nb(1), and one V(1) atom to form OLi3Nb2V octahedra that share  a cornercorner with one O(1)Li3Nb2V octahedra,  a cornercorner with one O(3)Li3NbV2 octahedra, corners with four equivalent O(2)Li3Nb3 octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(2)Li3Nb3 octahedra, and edges with four equivalent O(3)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Nb(1) atoms to form OLi3Nb3 octahedra that share  a cornercorner with one O(2)Li3Nb3 octahedra,  a cornercorner with one O(3)Li3NbV2 octahedra, corners with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(2)Li3Nb3 octahedra, and edges with four equivalent O(3)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Nb(1), and two equivalent V(1) atoms to form OLi3NbV2 octahedra that share  a cornercorner with one O(1)Li3Nb2V octahedra,  a cornercorner with one O(2)Li3Nb3 octahedra, corners with four equivalent O(3)Li3NbV2 octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(2)Li3Nb3 octahedra, and edges with four equivalent O(3)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF file [CIF]
data_Li3Nb2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.927
_cell_length_b   6.193
_cell_length_c   7.002
_cell_angle_alpha   105.798
_cell_angle_beta   102.068
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   119.226
_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  0.333  0.167  0.667  1.0
  Li  Li1  1  0.993  0.507  0.985  1.0
  Li  Li2  1  0.674  0.826  0.348  1.0
  Nb  Nb3  1  0.010  0.022  0.021  1.0
  Nb  Nb4  1  0.656  0.311  0.313  1.0
  O  O5  1  0.493  0.757  0.986  1.0
  O  O6  1  0.174  0.577  0.348  1.0
  O  O7  1  0.178  0.067  0.355  1.0
  O  O8  1  0.489  0.266  0.978  1.0
  O  O9  1  0.822  0.430  0.644  1.0
  O  O10  1  0.844  0.903  0.689  1.0
  V  V11  1  0.333  0.667  0.667  1.0
[/CIF]
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The crystal structure described by Li3Nb2VO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Nb(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), two equivalent Nb(1), and one V(1) atom to form OLi3Nb2V octahedra that share  a cornercorner with one O(1)Li3Nb2V octahedra,  a cornercorner with one O(3)Li3NbV2 octahedra, corners with four equivalent O(2)Li3Nb3 octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(2)Li3Nb3 octahedra, and edges with four equivalent O(3)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Nb(1) atoms to form OLi3Nb3 octahedra that share  a cornercorner with one O(2)Li3Nb3 octahedra,  a cornercorner with one O(3)Li3NbV2 octahedra, corners with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(2)Li3Nb3 octahedra, and edges with four equivalent O(3)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Nb(1), and two equivalent V(1) atoms to form OLi3NbV2 octahedra that share  a cornercorner with one O(1)Li3Nb2V octahedra,  a cornercorner with one O(2)Li3Nb3 octahedra, corners with four equivalent O(3)Li3NbV2 octahedra, edges with four equivalent O(1)Li3Nb2V octahedra, edges with four equivalent O(2)Li3Nb3 octahedra, and edges with four equivalent O(3)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF file [CIF]
data_Li3Nb2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.927
_cell_length_b   6.193
_cell_length_c   7.002
_cell_angle_alpha   105.798
_cell_angle_beta   102.068
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   119.226
_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  0.333  0.167  0.667  1.0
  Li  Li1  1  0.993  0.507  0.985  1.0
  Li  Li2  1  0.674  0.826  0.348  1.0
  Nb  Nb3  1  0.010  0.022  0.021  1.0
  Nb  Nb4  1  0.656  0.311  0.313  1.0
  O  O5  1  0.493  0.757  0.986  1.0
  O  O6  1  0.174  0.577  0.348  1.0
  O  O7  1  0.178  0.067  0.355  1.0
  O  O8  1  0.489  0.266  0.978  1.0
  O  O9  1  0.822  0.430  0.644  1.0
  O  O10  1  0.844  0.903  0.689  1.0
  V  V11  1  0.333  0.667  0.667  1.0
[/CIF]
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