The material structure described by PbNi2V2O8 crystallizes in the tetragonal I4_1cd space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Ni(1), and one Pb(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Ni(1) atoms. In the third O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Ni(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one Ni(1), and one Pb(1) atom. is represented by the CIF file [CIF]
data_V2Ni2PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.758
_cell_length_b   9.758
_cell_length_c   9.758
_cell_angle_alpha   100.867
_cell_angle_beta   100.867
_cell_angle_gamma   128.530
_symmetry_Int_Tables_number   1
_cell_volume   654.806
_cell_formula_units_Z   4
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
  V  V0  1  0.210  0.368  0.681  1.0
  V  V1  1  0.686  0.529  0.319  1.0
  V  V2  1  0.779  0.960  0.342  1.0
  V  V3  1  0.710  0.029  0.842  1.0
  V  V4  1  0.618  0.436  0.658  1.0
  V  V5  1  0.186  0.868  0.158  1.0
  V  V6  1  0.279  0.936  0.819  1.0
  V  V7  1  0.118  0.460  0.181  1.0
  Ni  Ni8  1  0.234  0.239  0.338  1.0
  Ni  Ni9  1  0.901  0.896  0.662  1.0
  Ni  Ni10  1  0.146  0.984  0.495  1.0
  Ni  Ni11  1  0.734  0.396  0.995  1.0
  Ni  Ni12  1  0.489  0.651  0.505  1.0
  Ni  Ni13  1  0.401  0.739  0.005  1.0
  Ni  Ni14  1  0.646  0.151  0.162  1.0
  Ni  Ni15  1  0.989  0.484  0.838  1.0
  Pb  Pb16  1  0.743  0.743  0.000  1.0
  Pb  Pb17  1  0.993  0.493  0.500  1.0
  Pb  Pb18  1  0.243  0.243  0.000  1.0
  Pb  Pb19  1  0.493  0.993  0.500  1.0
  O  O20  1  0.985  0.010  0.340  1.0
  O  O21  1  0.670  0.645  0.660  1.0
  O  O22  1  0.895  0.735  0.475  1.0
  O  O23  1  0.485  0.145  0.975  1.0
  O  O24  1  0.260  0.420  0.525  1.0
  O  O25  1  0.170  0.510  0.025  1.0
  O  O26  1  0.395  0.920  0.160  1.0
  O  O27  1  0.760  0.235  0.840  1.0
  O  O28  1  0.398  0.232  0.507  1.0
  O  O29  1  0.724  0.891  0.493  1.0
  O  O30  1  0.141  0.148  0.666  1.0
  O  O31  1  0.898  0.391  0.166  1.0
  O  O32  1  0.482  0.474  0.334  1.0
  O  O33  1  0.224  0.732  0.834  1.0
  O  O34  1  0.641  0.974  0.993  1.0
  O  O35  1  0.982  0.648  0.007  1.0
  O  O36  1  0.194  0.051  0.152  1.0
  O  O37  1  0.898  0.041  0.848  1.0
  O  O38  1  0.291  0.944  0.643  1.0
  O  O39  1  0.694  0.541  0.143  1.0
  O  O40  1  0.301  0.648  0.357  1.0
  O  O41  1  0.398  0.551  0.857  1.0
  O  O42  1  0.791  0.148  0.348  1.0
  O  O43  1  0.801  0.444  0.652  1.0
  O  O44  1  0.173  0.849  0.328  1.0
  O  O45  1  0.521  0.845  0.672  1.0
  O  O46  1  0.095  0.923  0.824  1.0
  O  O47  1  0.673  0.345  0.324  1.0
  O  O48  1  0.099  0.271  0.176  1.0
  O  O49  1  0.021  0.349  0.676  1.0
  O  O50  1  0.595  0.771  0.172  1.0
  O  O51  1  0.599  0.423  0.828  1.0
[/CIF]
.
The material structure described by PbNi2V2O8 crystallizes in the tetragonal I4_1cd space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Ni(1), and one Pb(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Ni(1) atoms. In the third O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Ni(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one Ni(1), and one Pb(1) atom. is represented by the CIF file [CIF]
data_V2Ni2PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.758
_cell_length_b   9.758
_cell_length_c   9.758
_cell_angle_alpha   100.867
_cell_angle_beta   100.867
_cell_angle_gamma   128.530
_symmetry_Int_Tables_number   1
_cell_volume   654.806
_cell_formula_units_Z   4
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
  V  V0  1  0.210  0.368  0.681  1.0
  V  V1  1  0.686  0.529  0.319  1.0
  V  V2  1  0.779  0.960  0.342  1.0
  V  V3  1  0.710  0.029  0.842  1.0
  V  V4  1  0.618  0.436  0.658  1.0
  V  V5  1  0.186  0.868  0.158  1.0
  V  V6  1  0.279  0.936  0.819  1.0
  V  V7  1  0.118  0.460  0.181  1.0
  Ni  Ni8  1  0.234  0.239  0.338  1.0
  Ni  Ni9  1  0.901  0.896  0.662  1.0
  Ni  Ni10  1  0.146  0.984  0.495  1.0
  Ni  Ni11  1  0.734  0.396  0.995  1.0
  Ni  Ni12  1  0.489  0.651  0.505  1.0
  Ni  Ni13  1  0.401  0.739  0.005  1.0
  Ni  Ni14  1  0.646  0.151  0.162  1.0
  Ni  Ni15  1  0.989  0.484  0.838  1.0
  Pb  Pb16  1  0.743  0.743  0.000  1.0
  Pb  Pb17  1  0.993  0.493  0.500  1.0
  Pb  Pb18  1  0.243  0.243  0.000  1.0
  Pb  Pb19  1  0.493  0.993  0.500  1.0
  O  O20  1  0.985  0.010  0.340  1.0
  O  O21  1  0.670  0.645  0.660  1.0
  O  O22  1  0.895  0.735  0.475  1.0
  O  O23  1  0.485  0.145  0.975  1.0
  O  O24  1  0.260  0.420  0.525  1.0
  O  O25  1  0.170  0.510  0.025  1.0
  O  O26  1  0.395  0.920  0.160  1.0
  O  O27  1  0.760  0.235  0.840  1.0
  O  O28  1  0.398  0.232  0.507  1.0
  O  O29  1  0.724  0.891  0.493  1.0
  O  O30  1  0.141  0.148  0.666  1.0
  O  O31  1  0.898  0.391  0.166  1.0
  O  O32  1  0.482  0.474  0.334  1.0
  O  O33  1  0.224  0.732  0.834  1.0
  O  O34  1  0.641  0.974  0.993  1.0
  O  O35  1  0.982  0.648  0.007  1.0
  O  O36  1  0.194  0.051  0.152  1.0
  O  O37  1  0.898  0.041  0.848  1.0
  O  O38  1  0.291  0.944  0.643  1.0
  O  O39  1  0.694  0.541  0.143  1.0
  O  O40  1  0.301  0.648  0.357  1.0
  O  O41  1  0.398  0.551  0.857  1.0
  O  O42  1  0.791  0.148  0.348  1.0
  O  O43  1  0.801  0.444  0.652  1.0
  O  O44  1  0.173  0.849  0.328  1.0
  O  O45  1  0.521  0.845  0.672  1.0
  O  O46  1  0.095  0.923  0.824  1.0
  O  O47  1  0.673  0.345  0.324  1.0
  O  O48  1  0.099  0.271  0.176  1.0
  O  O49  1  0.021  0.349  0.676  1.0
  O  O50  1  0.595  0.771  0.172  1.0
  O  O51  1  0.599  0.423  0.828  1.0
[/CIF]
.