The compound described by PbNb2O6 crystallizes in the trigonal R3 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a distorted T-shaped geometry to three equivalent O(5) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Pb(1), and one Pb(3) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Pb(2) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [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   93.876
_cell_angle_beta   93.876
_cell_angle_gamma   93.876
_symmetry_Int_Tables_number   1
_cell_volume   376.488
_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  0.541  0.841  0.197  1.0
  Nb  Nb1  1  0.841  0.197  0.541  1.0
  Nb  Nb2  1  0.197  0.541  0.841  1.0
  Nb  Nb3  1  0.154  0.810  0.509  1.0
  Nb  Nb4  1  0.810  0.509  0.154  1.0
  Nb  Nb5  1  0.509  0.154  0.810  1.0
  Pb  Pb6  1  0.998  0.998  0.998  1.0
  Pb  Pb7  1  0.355  0.355  0.355  1.0
  Pb  Pb8  1  0.684  0.684  0.684  1.0
  O  O9  1  0.403  0.678  0.955  1.0
  O  O10  1  0.678  0.955  0.403  1.0
  O  O11  1  0.955  0.403  0.678  1.0
  O  O12  1  0.947  0.676  0.393  1.0
  O  O13  1  0.676  0.393  0.947  1.0
  O  O14  1  0.393  0.947  0.676  1.0
  O  O15  1  0.772  0.054  0.771  1.0
  O  O16  1  0.054  0.771  0.772  1.0
  O  O17  1  0.771  0.772  0.054  1.0
  O  O18  1  0.058  0.514  0.058  1.0
  O  O19  1  0.514  0.058  0.058  1.0
  O  O20  1  0.058  0.058  0.514  1.0
  O  O21  1  0.578  0.290  0.579  1.0
  O  O22  1  0.290  0.579  0.578  1.0
  O  O23  1  0.579  0.578  0.290  1.0
  O  O24  1  0.293  0.840  0.292  1.0
  O  O25  1  0.840  0.292  0.293  1.0
  O  O26  1  0.292  0.293  0.840  1.0
[/CIF]
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The compound described by PbNb2O6 crystallizes in the trigonal R3 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a distorted T-shaped geometry to three equivalent O(5) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Pb(1), and one Pb(3) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Pb(2) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [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   93.876
_cell_angle_beta   93.876
_cell_angle_gamma   93.876
_symmetry_Int_Tables_number   1
_cell_volume   376.488
_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  0.541  0.841  0.197  1.0
  Nb  Nb1  1  0.841  0.197  0.541  1.0
  Nb  Nb2  1  0.197  0.541  0.841  1.0
  Nb  Nb3  1  0.154  0.810  0.509  1.0
  Nb  Nb4  1  0.810  0.509  0.154  1.0
  Nb  Nb5  1  0.509  0.154  0.810  1.0
  Pb  Pb6  1  0.998  0.998  0.998  1.0
  Pb  Pb7  1  0.355  0.355  0.355  1.0
  Pb  Pb8  1  0.684  0.684  0.684  1.0
  O  O9  1  0.403  0.678  0.955  1.0
  O  O10  1  0.678  0.955  0.403  1.0
  O  O11  1  0.955  0.403  0.678  1.0
  O  O12  1  0.947  0.676  0.393  1.0
  O  O13  1  0.676  0.393  0.947  1.0
  O  O14  1  0.393  0.947  0.676  1.0
  O  O15  1  0.772  0.054  0.771  1.0
  O  O16  1  0.054  0.771  0.772  1.0
  O  O17  1  0.771  0.772  0.054  1.0
  O  O18  1  0.058  0.514  0.058  1.0
  O  O19  1  0.514  0.058  0.058  1.0
  O  O20  1  0.058  0.058  0.514  1.0
  O  O21  1  0.578  0.290  0.579  1.0
  O  O22  1  0.290  0.579  0.578  1.0
  O  O23  1  0.579  0.578  0.290  1.0
  O  O24  1  0.293  0.840  0.292  1.0
  O  O25  1  0.840  0.292  0.293  1.0
  O  O26  1  0.292  0.293  0.840  1.0
[/CIF]
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