Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), and six equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(3), and six equivalent O(5) atoms. Pb(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form PbO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form BiO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the third Bi site, Bi(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom.
Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), and six equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.76 Å. Both Ba(1)-O(2) bond lengths are 3.12 Å. Both Ba(1)-O(4) bond lengths are 3.28 Å. There are a spread of Ba(1)-O(6) bond distances ranging from 2.92-3.29 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. The Ba(2)-O(2) bond length is 2.79 Å. The Ba(2)-O(3) bond length is 3.45 Å. Both Ba(2)-O(1) bond lengths are 3.12 Å. Both Ba(2)-O(5) bond lengths are 2.91 Å. Both Ba(2)-O(6) bond lengths are 3.30 Å. There are two shorter (2.92 Å) and two longer (3.30 Å) Ba(2)-O(4) bond lengths. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(3), and six equivalent O(5) atoms. Both Ba(3)-O(4) bond lengths are 2.92 Å. There is one shorter (2.77 Å) and two longer (3.12 Å) Ba(3)-O(3) bond lengths. There are two shorter (2.92 Å) and four longer (3.29 Å) Ba(3)-O(5) bond lengths. Pb(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form PbO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. The Pb(1)-O(1) bond length is 2.23 Å. The Pb(1)-O(3) bond length is 2.22 Å. Both Pb(1)-O(4) bond lengths are 2.22 Å. Both Pb(1)-O(5) bond lengths are 2.22 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. The Bi(1)-O(1) bond length is 2.21 Å. The Bi(1)-O(2) bond length is 2.21 Å. Both Bi(1)-O(4) bond lengths are 2.20 Å. Both Bi(1)-O(6) bond lengths are 2.21 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form BiO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. Both Bi(2)-O(3) bond lengths are 2.21 Å. All Bi(2)-O(5) bond lengths are 2.20 Å. In the third Bi site, Bi(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. Both Bi(3)-O(2) bond lengths are 2.23 Å. All Bi(3)-O(6) bond lengths are 2.23 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom.