LiBa3RuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Li(1)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Ir(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form IrO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ru(1), and one Ir(1) atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), one Ba(1), one Ba(3), two equivalent Ba(2), and one Ru(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Li(1), one Ba(1), one Ba(2), two equivalent Ba(3), and one Ir(1) atom.
LiBa3RuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Li(1)-O(2) bond lengths are 2.19 Å. All Li(1)-O(3) bond lengths are 2.16 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Li(1)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. All Ba(1)-O(2) bond lengths are 2.95 Å. All Ba(1)-O(3) bond lengths are 2.94 Å. All Ba(1)-O(1) bond lengths are 2.94 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ba(2)-O(1) bond lengths are 2.97 Å. All Ba(2)-O(3) bond lengths are 2.90 Å. All Ba(2)-O(2) bond lengths are 2.94 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ba(3)-O(1) bond lengths are 2.91 Å. All Ba(3)-O(2) bond lengths are 2.94 Å. All Ba(3)-O(3) bond lengths are 2.94 Å. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ru(1)-O(1) bond lengths are 2.09 Å. All Ru(1)-O(2) bond lengths are 1.89 Å. Ir(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form IrO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Ir(1)-O(1) bond lengths are 2.04 Å. All Ir(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ru(1), and one Ir(1) atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), one Ba(1), one Ba(3), two equivalent Ba(2), and one Ru(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Li(1), one Ba(1), one Ba(2), two equivalent Ba(3), and one Ir(1) atom.