LiBa6Nb2Ir(O6Cl)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), four equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and three equivalent O(4) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Nb(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ba(3), one Nb(1), and one Ir(1) atom. In the third O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms.
LiBa6Nb2Ir(O6Cl)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 2.06 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent Cl(1) atoms. The Ba(1)-O(3) bond length is 2.58 Å. Both Ba(1)-O(2) bond lengths are 2.59 Å. There are a spread of Ba(1)-Cl(1) bond distances ranging from 3.22-3.69 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), four equivalent O(2), and one Cl(1) atom. The Ba(2)-O(4) bond length is 3.18 Å. Both Ba(2)-O(1) bond lengths are 2.57 Å. Both Ba(2)-O(3) bond lengths are 3.03 Å. There are two shorter (2.92 Å) and two longer (3.24 Å) Ba(2)-O(2) bond lengths. The Ba(2)-Cl(1) bond length is 3.15 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and three equivalent O(4) atoms. The Ba(3)-O(3) bond length is 2.84 Å. Both Ba(3)-O(1) bond lengths are 2.94 Å. Both Ba(3)-O(2) bond lengths are 2.80 Å. There is one shorter (2.75 Å) and two longer (3.10 Å) Ba(3)-O(4) bond lengths. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. The Nb(1)-O(3) bond length is 1.94 Å. The Nb(1)-O(4) bond length is 2.10 Å. Both Nb(1)-O(1) bond lengths are 2.24 Å. Both Nb(1)-O(2) bond lengths are 1.93 Å. Ir(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Nb(1)O6 octahedra. Both Ir(1)-O(4) bond lengths are 2.11 Å. All Ir(1)-O(1) bond lengths are 2.08 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ba(3), one Nb(1), and one Ir(1) atom. In the third O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms.