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.
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°. The Nb(1)-O(3) bond length is 2.09 Å. The Nb(1)-O(4) bond length is 1.94 Å. The Nb(1)-O(5) bond length is 2.09 Å. The Nb(1)-O(6) bond length is 1.96 Å. There is one shorter (1.84 Å) and one longer (2.19 Å) Nb(1)-O(1) bond length. 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°. The Nb(2)-O(3) bond length is 2.11 Å. The Nb(2)-O(4) bond length is 1.96 Å. The Nb(2)-O(5) bond length is 2.07 Å. The Nb(2)-O(6) bond length is 1.94 Å. There is one shorter (1.84 Å) and one longer (2.19 Å) Nb(2)-O(2) bond length. 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. All Pb(1)-O(3) bond lengths are 2.31 Å. In the second Pb site, Pb(2) is bonded in a distorted T-shaped geometry to three equivalent O(5) atoms. All Pb(2)-O(5) bond lengths are 2.31 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. All Pb(3)-O(3) bond lengths are 2.73 Å. 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.