Ba4PbBi3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(1), two equivalent O(4), three equivalent O(2), and six equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and six equivalent O(4) atoms. Pb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form PbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. In the second Bi site, Bi(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Bi(1), and one Bi(2) atom.
Ba4PbBi3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(1), two equivalent O(4), three equivalent O(2), and six equivalent O(3) atoms. The Ba(1)-O(1) bond length is 2.78 Å. Both Ba(1)-O(4) bond lengths are 3.35 Å. There are two shorter (3.15 Å) and one longer (3.46 Å) Ba(1)-O(2) bond length. There are a spread of Ba(1)-O(3) bond distances ranging from 2.87-3.35 Å. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and six equivalent O(4) atoms. The Ba(2)-O(2) bond length is 2.76 Å. Both Ba(2)-O(1) bond lengths are 3.14 Å. Both Ba(2)-O(3) bond lengths are 3.33 Å. There are a spread of Ba(2)-O(4) bond distances ranging from 2.89-3.35 Å. Pb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form PbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. Both Pb(1)-O(2) bond lengths are 2.23 Å. All Pb(1)-O(3) bond lengths are 2.23 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. The Bi(1)-O(1) bond length is 2.22 Å. The Bi(1)-O(2) bond length is 2.22 Å. Both Bi(1)-O(3) bond lengths are 2.22 Å. Both Bi(1)-O(4) bond lengths are 2.22 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. Both Bi(2)-O(1) bond lengths are 2.24 Å. All Bi(2)-O(4) bond lengths are 2.24 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Bi(1), and one Bi(2) atom.