The structure described by NbV5(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second V site, V(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third V site, V(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth V site, V(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the fifth V site, V(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the second P site, P(2) is bonded to one O(5), one O(6), 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(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one V(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF card [CIF]
data_NbV5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.655
_cell_length_b   8.655
_cell_length_c   8.655
_cell_angle_alpha   60.529
_cell_angle_beta   60.529
_cell_angle_gamma   60.529
_symmetry_Int_Tables_number   1
_cell_volume   463.966
_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
  Nb  Nb0  1  0.144  0.144  0.144  1.0
  V  V1  1  0.998  0.998  0.998  1.0
  V  V2  1  0.643  0.643  0.643  1.0
  V  V3  1  0.499  0.499  0.499  1.0
  V  V4  1  0.856  0.856  0.856  1.0
  V  V5  1  0.357  0.357  0.357  1.0
  P  P6  1  0.954  0.252  0.550  1.0
  P  P7  1  0.550  0.954  0.252  1.0
  P  P8  1  0.252  0.550  0.954  1.0
  P  P9  1  0.745  0.461  0.043  1.0
  P  P10  1  0.461  0.043  0.745  1.0
  P  P11  1  0.043  0.745  0.461  1.0
  O  O12  1  0.505  0.110  0.315  1.0
  O  O13  1  0.315  0.505  0.110  1.0
  O  O14  1  0.110  0.315  0.505  1.0
  O  O15  1  0.938  0.090  0.741  1.0
  O  O16  1  0.006  0.183  0.386  1.0
  O  O17  1  0.760  0.408  0.556  1.0
  O  O18  1  0.741  0.938  0.090  1.0
  O  O19  1  0.556  0.760  0.408  1.0
  O  O20  1  0.816  0.611  0.003  1.0
  O  O21  1  0.408  0.556  0.760  1.0
  O  O22  1  0.909  0.261  0.063  1.0
  O  O23  1  0.611  0.003  0.816  1.0
  O  O24  1  0.386  0.006  0.183  1.0
  O  O25  1  0.090  0.741  0.938  1.0
  O  O26  1  0.590  0.440  0.240  1.0
  O  O27  1  0.183  0.386  0.006  1.0
  O  O28  1  0.440  0.240  0.590  1.0
  O  O29  1  0.261  0.063  0.909  1.0
  O  O30  1  0.240  0.590  0.440  1.0
  O  O31  1  0.003  0.816  0.611  1.0
  O  O32  1  0.063  0.909  0.261  1.0
  O  O33  1  0.889  0.685  0.493  1.0
  O  O34  1  0.685  0.493  0.889  1.0
  O  O35  1  0.493  0.889  0.685  1.0
[/CIF]
.
The structure described by NbV5(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second V site, V(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third V site, V(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth V site, V(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the fifth V site, V(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the second P site, P(2) is bonded to one O(5), one O(6), 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(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one V(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF card [CIF]
data_NbV5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.655
_cell_length_b   8.655
_cell_length_c   8.655
_cell_angle_alpha   60.529
_cell_angle_beta   60.529
_cell_angle_gamma   60.529
_symmetry_Int_Tables_number   1
_cell_volume   463.966
_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
  Nb  Nb0  1  0.144  0.144  0.144  1.0
  V  V1  1  0.998  0.998  0.998  1.0
  V  V2  1  0.643  0.643  0.643  1.0
  V  V3  1  0.499  0.499  0.499  1.0
  V  V4  1  0.856  0.856  0.856  1.0
  V  V5  1  0.357  0.357  0.357  1.0
  P  P6  1  0.954  0.252  0.550  1.0
  P  P7  1  0.550  0.954  0.252  1.0
  P  P8  1  0.252  0.550  0.954  1.0
  P  P9  1  0.745  0.461  0.043  1.0
  P  P10  1  0.461  0.043  0.745  1.0
  P  P11  1  0.043  0.745  0.461  1.0
  O  O12  1  0.505  0.110  0.315  1.0
  O  O13  1  0.315  0.505  0.110  1.0
  O  O14  1  0.110  0.315  0.505  1.0
  O  O15  1  0.938  0.090  0.741  1.0
  O  O16  1  0.006  0.183  0.386  1.0
  O  O17  1  0.760  0.408  0.556  1.0
  O  O18  1  0.741  0.938  0.090  1.0
  O  O19  1  0.556  0.760  0.408  1.0
  O  O20  1  0.816  0.611  0.003  1.0
  O  O21  1  0.408  0.556  0.760  1.0
  O  O22  1  0.909  0.261  0.063  1.0
  O  O23  1  0.611  0.003  0.816  1.0
  O  O24  1  0.386  0.006  0.183  1.0
  O  O25  1  0.090  0.741  0.938  1.0
  O  O26  1  0.590  0.440  0.240  1.0
  O  O27  1  0.183  0.386  0.006  1.0
  O  O28  1  0.440  0.240  0.590  1.0
  O  O29  1  0.261  0.063  0.909  1.0
  O  O30  1  0.240  0.590  0.440  1.0
  O  O31  1  0.003  0.816  0.611  1.0
  O  O32  1  0.063  0.909  0.261  1.0
  O  O33  1  0.889  0.685  0.493  1.0
  O  O34  1  0.685  0.493  0.889  1.0
  O  O35  1  0.493  0.889  0.685  1.0
[/CIF]
.