The crystal structure described by Li6NbV3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one V(2), and one P(3) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Nb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one V(3), and one P(4) atom to form distorted corner-sharing OLi3VP square pyramids. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one V(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Nb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one V(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one V(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Nb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one V(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Li6NbV3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.697
_cell_length_b   8.706
_cell_length_c   8.708
_cell_angle_alpha   61.916
_cell_angle_beta   61.827
_cell_angle_gamma   61.690
_symmetry_Int_Tables_number   1
_cell_volume   485.155
_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  0.971  1.000  0.992  1.0
  Li  Li1  1  0.255  0.646  0.847  1.0
  Li  Li2  1  0.526  0.502  0.495  1.0
  Li  Li3  1  0.705  0.347  0.160  1.0
  Li  Li4  1  0.347  0.164  0.703  1.0
  Li  Li5  1  0.163  0.705  0.347  1.0
  Nb  Nb6  1  0.147  0.149  0.149  1.0
  V  V7  1  0.858  0.860  0.853  1.0
  V  V8  1  0.642  0.646  0.639  1.0
  V  V9  1  0.354  0.352  0.352  1.0
  P  P10  1  0.945  0.563  0.252  1.0
  P  P11  1  0.559  0.252  0.944  1.0
  P  P12  1  0.251  0.949  0.558  1.0
  P  P13  1  0.751  0.041  0.461  1.0
  P  P14  1  0.460  0.749  0.036  1.0
  P  P15  1  0.043  0.467  0.751  1.0
  O  O16  1  0.871  0.505  0.716  1.0
  O  O17  1  0.701  0.883  0.488  1.0
  O  O18  1  0.933  0.741  0.086  1.0
  O  O19  1  0.469  0.704  0.879  1.0
  O  O20  1  0.760  0.569  0.410  1.0
  O  O21  1  0.992  0.395  0.194  1.0
  O  O22  1  0.743  0.095  0.914  1.0
  O  O23  1  0.546  0.420  0.766  1.0
  O  O24  1  0.404  0.757  0.570  1.0
  O  O25  1  0.823  0.999  0.610  1.0
  O  O26  1  0.903  0.078  0.264  1.0
  O  O27  1  0.622  0.806  0.986  1.0
  O  O28  1  0.392  0.191  0.996  1.0
  O  O29  1  0.098  0.919  0.748  1.0
  O  O30  1  0.190  0.994  0.396  1.0
  O  O31  1  0.589  0.228  0.448  1.0
  O  O32  1  0.448  0.587  0.221  1.0
  O  O33  1  0.268  0.906  0.076  1.0
  O  O34  1  0.026  0.616  0.813  1.0
  O  O35  1  0.224  0.449  0.586  1.0
  O  O36  1  0.538  0.303  0.100  1.0
  O  O37  1  0.076  0.272  0.904  1.0
  O  O38  1  0.308  0.102  0.533  1.0
  O  O39  1  0.101  0.536  0.307  1.0
[/CIF]
.
The crystal structure described by Li6NbV3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one V(2), and one P(3) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Nb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one V(3), and one P(4) atom to form distorted corner-sharing OLi3VP square pyramids. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one V(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Nb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one V(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one V(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Nb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one V(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Li6NbV3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.697
_cell_length_b   8.706
_cell_length_c   8.708
_cell_angle_alpha   61.916
_cell_angle_beta   61.827
_cell_angle_gamma   61.690
_symmetry_Int_Tables_number   1
_cell_volume   485.155
_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  0.971  1.000  0.992  1.0
  Li  Li1  1  0.255  0.646  0.847  1.0
  Li  Li2  1  0.526  0.502  0.495  1.0
  Li  Li3  1  0.705  0.347  0.160  1.0
  Li  Li4  1  0.347  0.164  0.703  1.0
  Li  Li5  1  0.163  0.705  0.347  1.0
  Nb  Nb6  1  0.147  0.149  0.149  1.0
  V  V7  1  0.858  0.860  0.853  1.0
  V  V8  1  0.642  0.646  0.639  1.0
  V  V9  1  0.354  0.352  0.352  1.0
  P  P10  1  0.945  0.563  0.252  1.0
  P  P11  1  0.559  0.252  0.944  1.0
  P  P12  1  0.251  0.949  0.558  1.0
  P  P13  1  0.751  0.041  0.461  1.0
  P  P14  1  0.460  0.749  0.036  1.0
  P  P15  1  0.043  0.467  0.751  1.0
  O  O16  1  0.871  0.505  0.716  1.0
  O  O17  1  0.701  0.883  0.488  1.0
  O  O18  1  0.933  0.741  0.086  1.0
  O  O19  1  0.469  0.704  0.879  1.0
  O  O20  1  0.760  0.569  0.410  1.0
  O  O21  1  0.992  0.395  0.194  1.0
  O  O22  1  0.743  0.095  0.914  1.0
  O  O23  1  0.546  0.420  0.766  1.0
  O  O24  1  0.404  0.757  0.570  1.0
  O  O25  1  0.823  0.999  0.610  1.0
  O  O26  1  0.903  0.078  0.264  1.0
  O  O27  1  0.622  0.806  0.986  1.0
  O  O28  1  0.392  0.191  0.996  1.0
  O  O29  1  0.098  0.919  0.748  1.0
  O  O30  1  0.190  0.994  0.396  1.0
  O  O31  1  0.589  0.228  0.448  1.0
  O  O32  1  0.448  0.587  0.221  1.0
  O  O33  1  0.268  0.906  0.076  1.0
  O  O34  1  0.026  0.616  0.813  1.0
  O  O35  1  0.224  0.449  0.586  1.0
  O  O36  1  0.538  0.303  0.100  1.0
  O  O37  1  0.076  0.272  0.904  1.0
  O  O38  1  0.308  0.102  0.533  1.0
  O  O39  1  0.101  0.536  0.307  1.0
[/CIF]
.