The material described by Nb4VO12 crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-55°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-54°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-59°. V(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one V(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(4), and one V(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. is represented by the CIF file [CIF]
data_Nb4VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   5.660
_cell_length_c   7.776
_cell_angle_alpha   95.077
_cell_angle_beta   89.605
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   227.224
_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  0.022  0.994  0.981  1.0
  Nb  Nb1  1  0.492  0.526  0.510  1.0
  Nb  Nb2  1  0.991  0.994  0.500  1.0
  Nb  Nb3  1  0.517  0.506  0.982  1.0
  O  O4  1  0.262  0.262  0.423  1.0
  O  O5  1  0.109  0.033  0.728  1.0
  O  O6  1  0.312  0.836  0.038  1.0
  O  O7  1  0.168  0.704  0.406  1.0
  O  O8  1  0.804  0.732  0.942  1.0
  O  O9  1  0.395  0.523  0.740  1.0
  O  O10  1  0.675  0.529  0.240  1.0
  O  O11  1  0.192  0.362  0.075  1.0
  O  O12  1  0.795  0.334  0.515  1.0
  O  O13  1  0.703  0.236  0.934  1.0
  O  O14  1  0.907  0.070  0.232  1.0
  O  O15  1  0.672  0.843  0.533  1.0
  V  V16  1  0.985  0.398  0.281  1.0
[/CIF]
.
The material described by Nb4VO12 crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-55°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-54°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-59°. V(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one V(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(4), and one V(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. is represented by the CIF file [CIF]
data_Nb4VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   5.660
_cell_length_c   7.776
_cell_angle_alpha   95.077
_cell_angle_beta   89.605
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   227.224
_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  0.022  0.994  0.981  1.0
  Nb  Nb1  1  0.492  0.526  0.510  1.0
  Nb  Nb2  1  0.991  0.994  0.500  1.0
  Nb  Nb3  1  0.517  0.506  0.982  1.0
  O  O4  1  0.262  0.262  0.423  1.0
  O  O5  1  0.109  0.033  0.728  1.0
  O  O6  1  0.312  0.836  0.038  1.0
  O  O7  1  0.168  0.704  0.406  1.0
  O  O8  1  0.804  0.732  0.942  1.0
  O  O9  1  0.395  0.523  0.740  1.0
  O  O10  1  0.675  0.529  0.240  1.0
  O  O11  1  0.192  0.362  0.075  1.0
  O  O12  1  0.795  0.334  0.515  1.0
  O  O13  1  0.703  0.236  0.934  1.0
  O  O14  1  0.907  0.070  0.232  1.0
  O  O15  1  0.672  0.843  0.533  1.0
  V  V16  1  0.985  0.398  0.281  1.0
[/CIF]
.