PbBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. Pb(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Pb(1) atom. In the fourth O site, O(4) is bonded to four equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1) and two equivalent Pb(1) atoms.
PbBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. The Nb(1)-O(1) bond length is 1.90 Å. The Nb(1)-O(5) bond length is 2.19 Å. There is one shorter (1.92 Å) and one longer (2.19 Å) Nb(1)-O(2) bond length. There is one shorter (1.92 Å) and one longer (2.16 Å) Nb(1)-O(3) bond length. Pb(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. Both Pb(1)-O(3) bond lengths are 2.71 Å. There is one shorter (2.46 Å) and one longer (2.56 Å) Pb(1)-O(5) bond length. There are two shorter (2.68 Å) and two longer (2.73 Å) Pb(1)-O(2) bond lengths. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(4) atoms. There is one shorter (2.44 Å) and one longer (2.57 Å) Bi(1)-O(1) bond length. There are a spread of Bi(1)-O(4) bond distances ranging from 2.20-2.67 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Pb(1) atom. In the fourth O site, O(4) is bonded to four equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1) and two equivalent Pb(1) atoms.