LiBa2LaIrO6 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. La(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-32°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom.
LiBa2LaIrO6 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(4) bond length is 1.82 Å. The Li(1)-O(5) bond length is 1.81 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.76 Å. The Ba(1)-O(2) bond length is 2.94 Å. The Ba(1)-O(3) bond length is 2.82 Å. The Ba(1)-O(4) bond length is 2.63 Å. The Ba(1)-O(5) bond length is 2.97 Å. There is one shorter (3.03 Å) and one longer (3.05 Å) Ba(1)-O(6) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The Ba(2)-O(1) bond length is 2.79 Å. The Ba(2)-O(2) bond length is 2.88 Å. The Ba(2)-O(4) bond length is 2.60 Å. The Ba(2)-O(5) bond length is 2.87 Å. The Ba(2)-O(6) bond length is 2.88 Å. There is one shorter (2.97 Å) and one longer (3.13 Å) Ba(2)-O(3) bond length. La(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-32°. The La(1)-O(1) bond length is 2.24 Å. The La(1)-O(2) bond length is 2.34 Å. The La(1)-O(3) bond length is 2.48 Å. The La(1)-O(4) bond length is 2.47 Å. The La(1)-O(5) bond length is 2.37 Å. The La(1)-O(6) bond length is 2.47 Å. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-32°. The Ir(1)-O(1) bond length is 1.99 Å. The Ir(1)-O(2) bond length is 2.10 Å. The Ir(1)-O(3) bond length is 2.05 Å. The Ir(1)-O(4) bond length is 2.13 Å. The Ir(1)-O(5) bond length is 2.09 Å. The Ir(1)-O(6) bond length is 2.05 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom.