LiBa6Nb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one Ba(5), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form distorted LiBaO5 square pyramids that share  a cornercorner with one O(1)Ba4NbIr octahedra,  a cornercorner with one O(10)Ba4NbIr octahedra,  a cornercorner with one O(12)Ba4NbIr octahedra, corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one O(6)Ba2LiNbIr square pyramid,  a cornercorner with one O(8)Ba2LiNbIr square pyramid,  an edgeedge with one Ir(1)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-91°. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(2), one O(4), one O(5), one O(9), two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(8), and two equivalent O(9) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(6), one O(8), two equivalent O(11), two equivalent O(3), two equivalent O(7), and one Cl(1) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Li(1)BaO5 square pyramids,  a faceface with one Ir(1)O6 octahedra, and  a faceface with one Li(1)BaO5 square pyramid. Ir(1) is bonded to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom to form IrO6 octahedra that share  an edgeedge with one Li(1)BaO5 square pyramid,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid, corners with two equivalent O(6)Ba2LiNbIr square pyramids,  an edgeedge with one O(8)Ba2LiNbIr square pyramid, faces with two equivalent O(10)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Ba(5), one Ba(6), one Nb(2), and one Ir(1) atom to form distorted OBa2LiNbIr square pyramids that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid,  an edgeedge with one O(10)Ba4NbIr octahedra,  an edgeedge with one O(8)Ba2LiNbIr square pyramid, and  a faceface with one O(8)Ba2LiNbIr square pyramid. The corner-sharing octahedral tilt angles range from 7-73°. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(6), and one Nb(2) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ba(5), one Ba(6), one Nb(2), and one Ir(1) atom to form distorted OBa2LiNbIr square pyramids that share corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid,  an edgeedge with one O(1)Ba4NbIr octahedra,  an edgeedge with one O(6)Ba2LiNbIr square pyramid, and  a faceface with one O(6)Ba2LiNbIr square pyramid. The corner-sharing octahedral tilt angles range from 7-73°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the tenth O site, O(10) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid, corners with two equivalent O(8)Ba2LiNbIr square pyramids,  an edgeedge with one O(6)Ba2LiNbIr square pyramid, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the twelfth O site, O(12) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid, corners with two equivalent O(6)Ba2LiNbIr square pyramids, corners with two equivalent O(8)Ba2LiNbIr square pyramids, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(10)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 12-62°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(6), and three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms.
LiBa6Nb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one Ba(5), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form distorted LiBaO5 square pyramids that share  a cornercorner with one O(1)Ba4NbIr octahedra,  a cornercorner with one O(10)Ba4NbIr octahedra,  a cornercorner with one O(12)Ba4NbIr octahedra, corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one O(6)Ba2LiNbIr square pyramid,  a cornercorner with one O(8)Ba2LiNbIr square pyramid,  an edgeedge with one Ir(1)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-91°. The Li(1)-Ba(5) bond length is 2.91 Å. The Li(1)-O(11) bond length is 2.27 Å. The Li(1)-O(3) bond length is 2.26 Å. The Li(1)-O(6) bond length is 2.13 Å. The Li(1)-O(7) bond length is 1.93 Å. The Li(1)-O(8) bond length is 2.14 Å. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and three equivalent Cl(1) atoms. The Ba(1)-O(11) bond length is 2.70 Å. The Ba(1)-O(3) bond length is 2.70 Å. The Ba(1)-O(7) bond length is 2.56 Å. The Ba(1)-Cl(2) bond length is 3.19 Å. There are two shorter (3.56 Å) and one longer (3.67 Å) Ba(1)-Cl(1) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one Cl(2) atom. The Ba(2)-O(1) bond length is 2.66 Å. The Ba(2)-O(10) bond length is 2.66 Å. The Ba(2)-O(12) bond length is 2.89 Å. There is one shorter (2.93 Å) and one longer (3.15 Å) Ba(2)-O(2) bond length. There is one shorter (2.89 Å) and one longer (3.19 Å) Ba(2)-O(4) bond length. There is one shorter (3.02 Å) and one longer (3.06 Å) Ba(2)-O(5) bond length. The Ba(2)-Cl(2) bond length is 3.18 Å. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and three equivalent Cl(2) atoms. The Ba(3)-O(2) bond length is 2.56 Å. The Ba(3)-O(4) bond length is 2.56 Å. The Ba(3)-O(5) bond length is 2.56 Å. The Ba(3)-Cl(1) bond length is 3.23 Å. There is one shorter (3.53 Å) and two longer (3.65 Å) Ba(3)-Cl(2) bond lengths. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(2), one O(4), one O(5), one O(9), two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms. The Ba(4)-O(2) bond length is 2.86 Å. The Ba(4)-O(4) bond length is 2.86 Å. The Ba(4)-O(5) bond length is 3.01 Å. The Ba(4)-O(9) bond length is 2.81 Å. There is one shorter (3.00 Å) and one longer (3.04 Å) Ba(4)-O(1) bond length. There is one shorter (2.97 Å) and one longer (3.06 Å) Ba(4)-O(10) bond length. There is one shorter (3.01 Å) and one longer (3.02 Å) Ba(4)-O(12) bond length. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(8), and two equivalent O(9) atoms. The Ba(5)-O(1) bond length is 2.70 Å. The Ba(5)-O(10) bond length is 2.70 Å. The Ba(5)-O(11) bond length is 3.35 Å. The Ba(5)-O(12) bond length is 2.63 Å. The Ba(5)-O(3) bond length is 3.35 Å. The Ba(5)-O(6) bond length is 2.79 Å. The Ba(5)-O(8) bond length is 2.79 Å. There is one shorter (3.04 Å) and one longer (3.06 Å) Ba(5)-O(9) bond length. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(6), one O(8), two equivalent O(11), two equivalent O(3), two equivalent O(7), and one Cl(1) atom. The Ba(6)-O(6) bond length is 2.53 Å. The Ba(6)-O(8) bond length is 2.53 Å. There is one shorter (2.79 Å) and one longer (3.25 Å) Ba(6)-O(11) bond length. There is one shorter (2.79 Å) and one longer (3.26 Å) Ba(6)-O(3) bond length. There is one shorter (3.10 Å) and one longer (3.11 Å) Ba(6)-O(7) bond length. The Ba(6)-Cl(1) bond length is 3.12 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. The Nb(1)-O(1) bond length is 2.16 Å. The Nb(1)-O(10) bond length is 2.16 Å. The Nb(1)-O(12) bond length is 2.18 Å. The Nb(1)-O(2) bond length is 1.93 Å. The Nb(1)-O(4) bond length is 1.93 Å. The Nb(1)-O(5) bond length is 1.92 Å. In the second Nb site, Nb(2) is bonded to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Li(1)BaO5 square pyramids,  a faceface with one Ir(1)O6 octahedra, and  a faceface with one Li(1)BaO5 square pyramid. The Nb(2)-O(11) bond length is 1.95 Å. The Nb(2)-O(3) bond length is 1.95 Å. The Nb(2)-O(6) bond length is 2.23 Å. The Nb(2)-O(7) bond length is 1.97 Å. The Nb(2)-O(8) bond length is 2.23 Å. The Nb(2)-O(9) bond length is 2.04 Å. Ir(1) is bonded to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom to form IrO6 octahedra that share  an edgeedge with one Li(1)BaO5 square pyramid,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Nb(2)O6 octahedra. The Ir(1)-O(1) bond length is 2.11 Å. The Ir(1)-O(10) bond length is 2.11 Å. The Ir(1)-O(12) bond length is 2.15 Å. The Ir(1)-O(6) bond length is 2.09 Å. The Ir(1)-O(8) bond length is 2.09 Å. The Ir(1)-O(9) bond length is 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid, corners with two equivalent O(6)Ba2LiNbIr square pyramids,  an edgeedge with one O(8)Ba2LiNbIr square pyramid, faces with two equivalent O(10)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Ba(5), one Ba(6), one Nb(2), and one Ir(1) atom to form distorted OBa2LiNbIr square pyramids that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid,  an edgeedge with one O(10)Ba4NbIr octahedra,  an edgeedge with one O(8)Ba2LiNbIr square pyramid, and  a faceface with one O(8)Ba2LiNbIr square pyramid. The corner-sharing octahedral tilt angles range from 7-73°. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(6), and one Nb(2) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ba(5), one Ba(6), one Nb(2), and one Ir(1) atom to form distorted OBa2LiNbIr square pyramids that share corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid,  an edgeedge with one O(1)Ba4NbIr octahedra,  an edgeedge with one O(6)Ba2LiNbIr square pyramid, and  a faceface with one O(6)Ba2LiNbIr square pyramid. The corner-sharing octahedral tilt angles range from 7-73°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the tenth O site, O(10) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid, corners with two equivalent O(8)Ba2LiNbIr square pyramids,  an edgeedge with one O(6)Ba2LiNbIr square pyramid, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the twelfth O site, O(12) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Li(1)BaO5 square pyramid, corners with two equivalent O(6)Ba2LiNbIr square pyramids, corners with two equivalent O(8)Ba2LiNbIr square pyramids, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(10)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 12-62°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(6), and three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms.