PbBiBO4 crystallizes in the monoclinic P2_1/c space group. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. Bi(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Pb(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one B(1), one Pb(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one B(1), one Pb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Bi(1) atoms.
PbBiBO4 crystallizes in the monoclinic P2_1/c space group. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(4) bond length is 1.37 Å. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Pb(1)-O(2) bond length is 2.34 Å. The Pb(1)-O(3) bond length is 2.32 Å. There is one shorter (2.33 Å) and one longer (2.74 Å) Pb(1)-O(1) bond length. Bi(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. The Bi(1)-O(2) bond length is 2.39 Å. The Bi(1)-O(3) bond length is 2.37 Å. There is one shorter (2.19 Å) and one longer (2.21 Å) Bi(1)-O(1) bond length. There is one shorter (2.50 Å) and one longer (2.56 Å) Bi(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Pb(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one B(1), one Pb(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one B(1), one Pb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Bi(1) atoms.