LiBa2LaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(3) atoms. Ba(1) is bonded in a 10-coordinate geometry to one Li(1), two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), three equivalent Ba(1), one La(1), and one Ir(1) atom.
LiBa2LaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(3) atoms. Both Li(1)-Ba(1) bond lengths are 2.69 Å. Both Li(1)-O(1) bond lengths are 2.21 Å. Both Li(1)-O(3) bond lengths are 1.96 Å. Ba(1) is bonded in a 10-coordinate geometry to one Li(1), two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. There is one shorter (2.78 Å) and one longer (2.85 Å) Ba(1)-O(1) bond length. There are a spread of Ba(1)-O(3) bond distances ranging from 2.88-3.18 Å. There are a spread of Ba(1)-O(2) bond distances ranging from 2.94-3.36 Å. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. Both La(1)-O(1) bond lengths are 2.29 Å. Both La(1)-O(2) bond lengths are 2.52 Å. Both La(1)-O(3) bond lengths are 2.30 Å. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. Both Ir(1)-O(1) bond lengths are 2.03 Å. Both Ir(1)-O(2) bond lengths are 2.06 Å. Both Ir(1)-O(3) bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), three equivalent Ba(1), one La(1), and one Ir(1) atom.