Ba4Bi(PbO4)3 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(4), two equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(3), two equivalent O(1), three equivalent O(4), and six equivalent O(2) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. In the second Pb site, Pb(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form PbO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Bi(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Pb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom.
Ba4Bi(PbO4)3 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(4), two equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms. The Ba(1)-O(4) bond length is 3.46 Å. Both Ba(1)-O(2) bond lengths are 2.84 Å. There is one shorter (2.77 Å) and two longer (3.11 Å) Ba(1)-O(3) bond lengths. There are a spread of Ba(1)-O(1) bond distances ranging from 2.89-3.30 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(3), two equivalent O(1), three equivalent O(4), and six equivalent O(2) atoms. The Ba(2)-O(3) bond length is 3.47 Å. Both Ba(2)-O(1) bond lengths are 2.91 Å. There is one shorter (2.74 Å) and two longer (3.11 Å) Ba(2)-O(4) bond lengths. There are a spread of Ba(2)-O(2) bond distances ranging from 2.86-3.33 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. Both Pb(1)-O(4) bond lengths are 2.21 Å. All Pb(1)-O(2) bond lengths are 2.21 Å. In the second Pb site, Pb(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form PbO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. The Pb(2)-O(3) bond length is 2.24 Å. The Pb(2)-O(4) bond length is 2.20 Å. Both Pb(2)-O(1) bond lengths are 2.23 Å. Both Pb(2)-O(2) bond lengths are 2.20 Å. Bi(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Pb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Both Bi(1)-O(3) bond lengths are 2.19 Å. All Bi(1)-O(1) bond lengths are 2.19 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom.