The crystal structure described by NbV3Cu2(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 three inequivalent V sites. In the first V site, V(1) 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 second V site, V(2) 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 third V site, V(3) 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 Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. 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(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 21-43°. 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(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 25-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), 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(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Cu(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 Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbV3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.707
_cell_length_b   8.707
_cell_length_c   8.707
_cell_angle_alpha   59.921
_cell_angle_beta   59.921
_cell_angle_gamma   59.921
_symmetry_Int_Tables_number   1
_cell_volume   465.913
_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  0.141  0.141  0.141  1.0
  V  V1  1  0.642  0.642  0.642  1.0
  V  V2  1  0.857  0.857  0.857  1.0
  V  V3  1  0.357  0.357  0.357  1.0
  Cu  Cu4  1  0.997  0.997  0.997  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.959  0.546  0.252  1.0
  P  P7  1  0.546  0.252  0.959  1.0
  P  P8  1  0.252  0.959  0.546  1.0
  P  P9  1  0.742  0.039  0.467  1.0
  P  P10  1  0.467  0.742  0.039  1.0
  P  P11  1  0.039  0.467  0.742  1.0
  O  O12  1  0.504  0.303  0.124  1.0
  O  O13  1  0.303  0.124  0.504  1.0
  O  O14  1  0.124  0.504  0.303  1.0
  O  O15  1  0.940  0.732  0.083  1.0
  O  O16  1  1.000  0.378  0.198  1.0
  O  O17  1  0.769  0.559  0.417  1.0
  O  O18  1  0.732  0.083  0.940  1.0
  O  O19  1  0.559  0.417  0.769  1.0
  O  O20  1  0.801  0.003  0.624  1.0
  O  O21  1  0.417  0.769  0.559  1.0
  O  O22  1  0.911  0.059  0.275  1.0
  O  O23  1  0.624  0.801  0.003  1.0
  O  O24  1  0.378  0.198  1.000  1.0
  O  O25  1  0.083  0.940  0.732  1.0
  O  O26  1  0.580  0.231  0.442  1.0
  O  O27  1  0.198  1.000  0.378  1.0
  O  O28  1  0.442  0.580  0.231  1.0
  O  O29  1  0.275  0.911  0.059  1.0
  O  O30  1  0.231  0.442  0.580  1.0
  O  O31  1  0.003  0.624  0.801  1.0
  O  O32  1  0.059  0.275  0.911  1.0
  O  O33  1  0.876  0.499  0.694  1.0
  O  O34  1  0.694  0.876  0.499  1.0
  O  O35  1  0.499  0.694  0.876  1.0
[/CIF]
.
The crystal structure described by NbV3Cu2(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 three inequivalent V sites. In the first V site, V(1) 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 second V site, V(2) 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 third V site, V(3) 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 Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. 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(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 21-43°. 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(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 25-41°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), 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(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Cu(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 Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbV3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.707
_cell_length_b   8.707
_cell_length_c   8.707
_cell_angle_alpha   59.921
_cell_angle_beta   59.921
_cell_angle_gamma   59.921
_symmetry_Int_Tables_number   1
_cell_volume   465.913
_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  0.141  0.141  0.141  1.0
  V  V1  1  0.642  0.642  0.642  1.0
  V  V2  1  0.857  0.857  0.857  1.0
  V  V3  1  0.357  0.357  0.357  1.0
  Cu  Cu4  1  0.997  0.997  0.997  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.959  0.546  0.252  1.0
  P  P7  1  0.546  0.252  0.959  1.0
  P  P8  1  0.252  0.959  0.546  1.0
  P  P9  1  0.742  0.039  0.467  1.0
  P  P10  1  0.467  0.742  0.039  1.0
  P  P11  1  0.039  0.467  0.742  1.0
  O  O12  1  0.504  0.303  0.124  1.0
  O  O13  1  0.303  0.124  0.504  1.0
  O  O14  1  0.124  0.504  0.303  1.0
  O  O15  1  0.940  0.732  0.083  1.0
  O  O16  1  1.000  0.378  0.198  1.0
  O  O17  1  0.769  0.559  0.417  1.0
  O  O18  1  0.732  0.083  0.940  1.0
  O  O19  1  0.559  0.417  0.769  1.0
  O  O20  1  0.801  0.003  0.624  1.0
  O  O21  1  0.417  0.769  0.559  1.0
  O  O22  1  0.911  0.059  0.275  1.0
  O  O23  1  0.624  0.801  0.003  1.0
  O  O24  1  0.378  0.198  1.000  1.0
  O  O25  1  0.083  0.940  0.732  1.0
  O  O26  1  0.580  0.231  0.442  1.0
  O  O27  1  0.198  1.000  0.378  1.0
  O  O28  1  0.442  0.580  0.231  1.0
  O  O29  1  0.275  0.911  0.059  1.0
  O  O30  1  0.231  0.442  0.580  1.0
  O  O31  1  0.003  0.624  0.801  1.0
  O  O32  1  0.059  0.275  0.911  1.0
  O  O33  1  0.876  0.499  0.694  1.0
  O  O34  1  0.694  0.876  0.499  1.0
  O  O35  1  0.499  0.694  0.876  1.0
[/CIF]
.