The compound described by Li3NbV2O6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Nb(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(3), one Nb(1), one V(1), and one V(2) atom to form OLi3NbV2 octahedra that share  a cornercorner with one O(5)Li3Nb2V octahedra,  a cornercorner with one O(2)Li3NbV2 octahedra, corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(1)Li3NbV2 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(2)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Nb(1), one V(1), and one V(2) atom to form OLi3NbV2 octahedra that share  a cornercorner with one O(6)Li3Nb2V octahedra,  a cornercorner with one O(1)Li3NbV2 octahedra, corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(2)Li3NbV2 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(1)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(6)Li3Nb2V octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with two equivalent O(1)Li3NbV2 octahedra, corners with two equivalent O(2)Li3NbV2 octahedra,  an edgeedge with one O(3)Li3V3 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, and edges with three equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(5)Li3Nb2V octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(1)Li3NbV2 octahedra, corners with two equivalent O(2)Li3NbV2 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, and edges with three equivalent O(3)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Nb(1), and one V(1) atom to form OLi3Nb2V octahedra that share  a cornercorner with one O(1)Li3NbV2 octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(5)Li3Nb2V octahedra, corners with two equivalent O(6)Li3Nb2V octahedra,  an edgeedge with one O(5)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(6)Li3Nb2V octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Nb(1), and one V(2) atom to form OLi3Nb2V octahedra that share  a cornercorner with one O(2)Li3NbV2 octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with two equivalent O(5)Li3Nb2V octahedra, corners with two equivalent O(6)Li3Nb2V octahedra,  an edgeedge with one O(6)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(5)Li3Nb2V octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NbV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   6.756
_cell_length_c   6.842
_cell_angle_alpha   82.596
_cell_angle_beta   115.628
_cell_angle_gamma   77.110
_symmetry_Int_Tables_number   1
_cell_volume   234.965
_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  0.750  0.333  0.167  1.0
  Li  Li1  1  0.250  0.334  0.167  1.0
  Li  Li2  1  0.747  0.996  0.491  1.0
  Li  Li3  1  0.244  0.989  0.483  1.0
  Li  Li4  1  0.754  0.670  0.842  1.0
  Li  Li5  1  0.255  0.678  0.850  1.0
  Nb  Nb6  1  0.474  0.332  0.667  1.0
  Nb  Nb7  1  0.026  0.335  0.667  1.0
  V  V8  1  0.003  0.997  0.008  1.0
  V  V9  1  0.001  0.662  0.334  1.0
  V  V10  1  0.500  0.005  1.000  1.0
  V  V11  1  0.498  0.670  0.325  1.0
  O  O12  1  0.628  0.012  0.754  1.0
  O  O13  1  0.118  0.012  0.759  1.0
  O  O14  1  0.872  0.655  0.580  1.0
  O  O15  1  0.382  0.654  0.574  1.0
  O  O16  1  0.622  0.676  0.094  1.0
  O  O17  1  0.125  0.681  0.088  1.0
  O  O18  1  0.878  0.990  0.240  1.0
  O  O19  1  0.374  0.986  0.245  1.0
  O  O20  1  0.629  0.348  0.429  1.0
  O  O21  1  0.118  0.327  0.399  1.0
  O  O22  1  0.871  0.319  0.905  1.0
  O  O23  1  0.382  0.340  0.934  1.0
[/CIF]
.
The compound described by Li3NbV2O6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Nb(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(3), one Nb(1), one V(1), and one V(2) atom to form OLi3NbV2 octahedra that share  a cornercorner with one O(5)Li3Nb2V octahedra,  a cornercorner with one O(2)Li3NbV2 octahedra, corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(1)Li3NbV2 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(2)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Nb(1), one V(1), and one V(2) atom to form OLi3NbV2 octahedra that share  a cornercorner with one O(6)Li3Nb2V octahedra,  a cornercorner with one O(1)Li3NbV2 octahedra, corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(2)Li3NbV2 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(1)Li3NbV2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(6)Li3Nb2V octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with two equivalent O(1)Li3NbV2 octahedra, corners with two equivalent O(2)Li3NbV2 octahedra,  an edgeedge with one O(3)Li3V3 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, and edges with three equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(5)Li3Nb2V octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(1)Li3NbV2 octahedra, corners with two equivalent O(2)Li3NbV2 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3Nb2V octahedra, edges with two equivalent O(6)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, and edges with three equivalent O(3)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Nb(1), and one V(1) atom to form OLi3Nb2V octahedra that share  a cornercorner with one O(1)Li3NbV2 octahedra,  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(5)Li3Nb2V octahedra, corners with two equivalent O(6)Li3Nb2V octahedra,  an edgeedge with one O(5)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(6)Li3Nb2V octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Nb(1), and one V(2) atom to form OLi3Nb2V octahedra that share  a cornercorner with one O(2)Li3NbV2 octahedra,  a cornercorner with one O(3)Li3V3 octahedra, corners with two equivalent O(5)Li3Nb2V octahedra, corners with two equivalent O(6)Li3Nb2V octahedra,  an edgeedge with one O(6)Li3Nb2V octahedra, edges with two equivalent O(1)Li3NbV2 octahedra, edges with two equivalent O(2)Li3NbV2 octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with three equivalent O(5)Li3Nb2V octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NbV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   6.756
_cell_length_c   6.842
_cell_angle_alpha   82.596
_cell_angle_beta   115.628
_cell_angle_gamma   77.110
_symmetry_Int_Tables_number   1
_cell_volume   234.965
_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  0.750  0.333  0.167  1.0
  Li  Li1  1  0.250  0.334  0.167  1.0
  Li  Li2  1  0.747  0.996  0.491  1.0
  Li  Li3  1  0.244  0.989  0.483  1.0
  Li  Li4  1  0.754  0.670  0.842  1.0
  Li  Li5  1  0.255  0.678  0.850  1.0
  Nb  Nb6  1  0.474  0.332  0.667  1.0
  Nb  Nb7  1  0.026  0.335  0.667  1.0
  V  V8  1  0.003  0.997  0.008  1.0
  V  V9  1  0.001  0.662  0.334  1.0
  V  V10  1  0.500  0.005  1.000  1.0
  V  V11  1  0.498  0.670  0.325  1.0
  O  O12  1  0.628  0.012  0.754  1.0
  O  O13  1  0.118  0.012  0.759  1.0
  O  O14  1  0.872  0.655  0.580  1.0
  O  O15  1  0.382  0.654  0.574  1.0
  O  O16  1  0.622  0.676  0.094  1.0
  O  O17  1  0.125  0.681  0.088  1.0
  O  O18  1  0.878  0.990  0.240  1.0
  O  O19  1  0.374  0.986  0.245  1.0
  O  O20  1  0.629  0.348  0.429  1.0
  O  O21  1  0.118  0.327  0.399  1.0
  O  O22  1  0.871  0.319  0.905  1.0
  O  O23  1  0.382  0.340  0.934  1.0
[/CIF]
.