The crystal structure described by PbNb2O6 crystallizes in the trigonal R-3 space group. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1), one Pb(1), and one Pb(2) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_Nb2PbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.238
_cell_length_b   7.238
_cell_length_c   7.238
_cell_angle_alpha   93.843
_cell_angle_beta   93.843
_cell_angle_gamma   93.843
_symmetry_Int_Tables_number   1
_cell_volume   376.545
_cell_formula_units_Z   3
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  0.834  0.135  0.478  1.0
  Nb  Nb1  1  0.478  0.834  0.135  1.0
  Nb  Nb2  1  0.135  0.478  0.834  1.0
  Nb  Nb3  1  0.865  0.522  0.166  1.0
  Nb  Nb4  1  0.166  0.865  0.522  1.0
  Nb  Nb5  1  0.522  0.166  0.865  1.0
  Pb  Pb6  1  0.679  0.679  0.679  1.0
  Pb  Pb7  1  0.321  0.321  0.321  1.0
  Pb  Pb8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.999  0.272  0.719  1.0
  O  O10  1  0.719  0.999  0.272  1.0
  O  O11  1  0.272  0.719  0.999  1.0
  O  O12  1  0.001  0.728  0.281  1.0
  O  O13  1  0.281  0.001  0.728  1.0
  O  O14  1  0.728  0.281  0.001  1.0
  O  O15  1  0.619  0.904  0.904  1.0
  O  O16  1  0.904  0.619  0.904  1.0
  O  O17  1  0.904  0.904  0.619  1.0
  O  O18  1  0.163  0.618  0.617  1.0
  O  O19  1  0.617  0.163  0.618  1.0
  O  O20  1  0.618  0.617  0.163  1.0
  O  O21  1  0.381  0.096  0.096  1.0
  O  O22  1  0.096  0.381  0.096  1.0
  O  O23  1  0.096  0.096  0.381  1.0
  O  O24  1  0.837  0.382  0.383  1.0
  O  O25  1  0.383  0.837  0.382  1.0
  O  O26  1  0.382  0.383  0.837  1.0
[/CIF]
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The crystal structure described by PbNb2O6 crystallizes in the trigonal R-3 space group. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1), one Pb(1), and one Pb(2) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_Nb2PbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.238
_cell_length_b   7.238
_cell_length_c   7.238
_cell_angle_alpha   93.843
_cell_angle_beta   93.843
_cell_angle_gamma   93.843
_symmetry_Int_Tables_number   1
_cell_volume   376.545
_cell_formula_units_Z   3
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  0.834  0.135  0.478  1.0
  Nb  Nb1  1  0.478  0.834  0.135  1.0
  Nb  Nb2  1  0.135  0.478  0.834  1.0
  Nb  Nb3  1  0.865  0.522  0.166  1.0
  Nb  Nb4  1  0.166  0.865  0.522  1.0
  Nb  Nb5  1  0.522  0.166  0.865  1.0
  Pb  Pb6  1  0.679  0.679  0.679  1.0
  Pb  Pb7  1  0.321  0.321  0.321  1.0
  Pb  Pb8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.999  0.272  0.719  1.0
  O  O10  1  0.719  0.999  0.272  1.0
  O  O11  1  0.272  0.719  0.999  1.0
  O  O12  1  0.001  0.728  0.281  1.0
  O  O13  1  0.281  0.001  0.728  1.0
  O  O14  1  0.728  0.281  0.001  1.0
  O  O15  1  0.619  0.904  0.904  1.0
  O  O16  1  0.904  0.619  0.904  1.0
  O  O17  1  0.904  0.904  0.619  1.0
  O  O18  1  0.163  0.618  0.617  1.0
  O  O19  1  0.617  0.163  0.618  1.0
  O  O20  1  0.618  0.617  0.163  1.0
  O  O21  1  0.381  0.096  0.096  1.0
  O  O22  1  0.096  0.381  0.096  1.0
  O  O23  1  0.096  0.096  0.381  1.0
  O  O24  1  0.837  0.382  0.383  1.0
  O  O25  1  0.383  0.837  0.382  1.0
  O  O26  1  0.382  0.383  0.837  1.0
[/CIF]
.