LiBa2TbIrO6 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ir(1), and three equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra and faces with four equivalent Tb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), three equivalent O(1), and six equivalent O(2) atoms. Tb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TbO6 octahedra that share faces with four equivalent Ba(1)O12 cuboctahedra. Ir(1) is bonded in a 7-coordinate geometry to one Li(1), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Tb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one Ir(1) atom.
LiBa2TbIrO6 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ir(1), and three equivalent O(1) atoms. The Li(1)-Ba(2) bond length is 2.58 Å. The Li(1)-Ir(1) bond length is 2.25 Å. All Li(1)-O(1) bond lengths are 1.85 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra and faces with four equivalent Tb(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.95 Å. There are three shorter (3.18 Å) and three longer (3.19 Å) Ba(1)-O(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), three equivalent O(1), and six equivalent O(2) atoms. All Ba(2)-O(1) bond lengths are 2.62 Å. All Ba(2)-O(2) bond lengths are 3.01 Å. Tb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TbO6 octahedra that share faces with four equivalent Ba(1)O12 cuboctahedra. All Tb(1)-O(1) bond lengths are 2.37 Å. All Tb(1)-O(2) bond lengths are 2.19 Å. Ir(1) is bonded in a 7-coordinate geometry to one Li(1), three equivalent O(1), and three equivalent O(2) atoms. All Ir(1)-O(1) bond lengths are 2.12 Å. All Ir(1)-O(2) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Tb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one Ir(1) atom.