Pb2BiVO6 crystallizes in the orthorhombic Pnma space group. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(4) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one Pb(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom. In the third O site, O(3) is bonded to one Pb(1), one Pb(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(1), one Pb(1), and one Pb(2) atom.
Pb2BiVO6 crystallizes in the orthorhombic Pnma space group. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(4) atoms. The V(1)-O(1) bond length is 1.73 Å. The V(1)-O(2) bond length is 1.69 Å. Both V(1)-O(4) bond lengths are 1.78 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Pb(1)-O(3) bond lengths are 2.36 Å. Both Pb(1)-O(4) bond lengths are 2.50 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. The Pb(2)-O(1) bond length is 2.33 Å. Both Pb(2)-O(3) bond lengths are 2.60 Å. Both Pb(2)-O(4) bond lengths are 2.49 Å. Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. There are two shorter (2.24 Å) and two longer (2.34 Å) Bi(1)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one Pb(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom. In the third O site, O(3) is bonded to one Pb(1), one Pb(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(1), one Pb(1), and one Pb(2) atom.